Open access article in Acta Crystallographica Section E: Structure Reports http://journals.iucr.org/e/journalhomepage.html Acta Crystallographica Section E: Structure Reports Online is the IUCr's highly popular open-access structural journal. It provides a simple and easily accessible publication mechanism for the growing number of inorganic, metal-organic and organic crystal structure determinations. The electronic submission, validation, refereeing and publication facilities of the journal ensure very rapid and high-quality publication, whilst key indicators and validation reports provide measures of structural reliability. The journal publishes over 4000 structures per year. The average publication time is less than one month. en-gb http://creativecommons.org/licenses/by/2.0/uk International Union of Crystallography International Union of Crystallography http://journals.iucr.org urn:issn:1600-5368 Acta Crystallographica Section E: Structure Reports Online is the IUCr's highly popular open-access structural journal. It provides a simple and easily accessible publication mechanism for the growing number of inorganic, metal-organic and organic crystal structure determinations. The electronic submission, validation, refereeing and publication facilities of the journal ensure very rapid and high-quality publication, whilst key indicators and validation reports provide measures of structural reliability. The journal publishes over 4000 structures per year. The average publication time is less than one month. text/html Open access article in Acta Crystallographica Section E Structure Reports text monthly 1 2002-01-01T00:00+00:00 med@iucr.org Acta Crystallographica Section E Structure Reports urn:issn:1600-5368 Open access article in Acta Crystallographica Section E: Structure Reports http://journals.iucr.org/logos/rss10e.gif http://journals.iucr.org/e/journalhomepage.html Still image N-(4-Methyl­benz­yl)-3-nitro­aniline http://scripts.iucr.org/cgi-bin/paper?fj2555 In the title compound, C14H14N2O2, the angle between the mean plane of the N-methyl-3-nitro­aniline system (r.m.s. deviation = 0.0185 Å) and the p-tolyl unit is 89.79 (4)°. In the crystal, hydrogen-bonded chains running along [10-1] are generated by the linking of neighbouring mol­ecules via N—H⋯O and C—H⋯O hydrogen bonds involving the 3-nitro­aniline systems and forming R22(8) motifs. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Đaković, M. Portada, T. Klačić, T. 2012-06-01 doi:10.1107/S1600536812024348 International Union of Crystallography en In the title compound, C14H14N2O2, the angle between the mean plane of the N-methyl-3-nitro­aniline system (r.m.s. deviation = 0.0185 Å) and the p-tolyl unit is 89.79 (4)°. In the crystal, hydrogen-bonded chains running along [10-1] are generated by the linking of neighbouring mol­ecules via N—H⋯O and C—H⋯O hydrogen bonds involving the 3-nitro­aniline systems and forming R22(8) motifs. text/html N-(4-Methyl­benz­yl)-3-nitro­aniline text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1967 med@iucr.org 1967 1600-5368 (E)-3-(4-Cyclo­hexyl-3-fluoro­benzyl­idene)chroman-4-one http://scripts.iucr.org/cgi-bin/paper?fj2556 The title compound, C22H21FO2, exhibits substitutional disorder of the F atom and a H atom in the asymmetric unit with different occupancies, the refined F:H ratio being 0.80 (2):0.20 (2). The dihedral angle between the fluorinated benzene ring and the benzene ring of the chromanone system is 37.30°. There are two relatively high residual electron-density peaks associated with the disorder. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Gopaul, K. Shaikh, M.M. Koorbanally, N.A. Ramjugernath, D. Omondi, B. 2012-06-01 doi:10.1107/S1600536812024336 International Union of Crystallography en The title compound, C22H21FO2, exhibits substitutional disorder of the F atom and a H atom in the asymmetric unit with different occupancies, the refined F:H ratio being 0.80 (2):0.20 (2). The dihedral angle between the fluorinated benzene ring and the benzene ring of the chromanone system is 37.30°. There are two relatively high residual electron-density peaks associated with the disorder. text/html (E)-3-(4-Cyclo­hexyl-3-fluoro­benzyl­idene)chroman-4-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1972 med@iucr.org 1972 1600-5368 N-(4-Methyl­phen­yl)formamide http://scripts.iucr.org/cgi-bin/paper?pv2549 In the title compound, C8H9NO, the amide group makes a dihedral of 32.35 (1)° with the benzene ring. In the crystal, pairs of strong N—H⋯O hydrogen bonds link the mol­ecules into inversion dimers. Weak C—H⋯O inter­actions further connect the mol­ecules into chains along the a axis. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhao, M.-M. 2012-06-01 doi:10.1107/S1600536812024300 International Union of Crystallography en In the title compound, C8H9NO, the amide group makes a dihedral of 32.35 (1)° with the benzene ring. In the crystal, pairs of strong N—H⋯O hydrogen bonds link the mol­ecules into inversion dimers. Weak C—H⋯O inter­actions further connect the mol­ecules into chains along the a axis. text/html N-(4-Methyl­phen­yl)formamide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1961 med@iucr.org 1961 1600-5368 2-(4-Meth­oxy­phen­oxy)acetohydrazide http://scripts.iucr.org/cgi-bin/paper?rk2352 The title compound, C9H12N2O3, was synthesized by the reaction of ethyl 2-(4-meth­oxy­phen­oxy)acetate with hydrazine hydrate in ethanol. In the acetohydrazide group, the N—N bond is relatively short [1.413 (2) Å], suggesting some degree of electronic delocalization in the mol­ecule. In the crystal, mol­ecules are linked into sheets lying parallel to the ab plane by N—H⋯N and N—H⋯O hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Liu, G. Gao, J. 2012-06-01 doi:10.1107/S160053681202435X International Union of Crystallography en The title compound, C9H12N2O3, was synthesized by the reaction of ethyl 2-(4-meth­oxy­phen­oxy)acetate with hydrazine hydrate in ethanol. In the acetohydrazide group, the N—N bond is relatively short [1.413 (2) Å], suggesting some degree of electronic delocalization in the mol­ecule. In the crystal, mol­ecules are linked into sheets lying parallel to the ab plane by N—H⋯N and N—H⋯O hydrogen bonds. text/html 2-(4-Meth­oxy­phen­oxy)acetohydrazide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1969 med@iucr.org 1969 1600-5368 1-Methyl-2-({[(2-methyl­phen­yl)meth­yl]disulfan­yl}meth­yl)benzene http://scripts.iucr.org/cgi-bin/paper?hb6818 In the title disulfide, C16H18S2, the mol­ecule is twisted about the central S—S bond [the C—S—S—C torsion angle = 93.24 (7)°] and the dihedral angle between the benzene rings is 72.84 (7)°, indicating an almost orthogonal relationship; the methyl groups are orientated to the same side of the mol­ecule. The crystal packing features C—H⋯.π inter­actions which consolidate a three-dimensional architecture. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Tayamon, S. Ravoof, T.B.S.A. Tahir, M.I.M. Crouse, K.A. Tiekink, E.R.T. 2012-06-01 doi:10.1107/S160053681202418X International Union of Crystallography en In the title disulfide, C16H18S2, the mol­ecule is twisted about the central S—S bond [the C—S—S—C torsion angle = 93.24 (7)°] and the dihedral angle between the benzene rings is 72.84 (7)°, indicating an almost orthogonal relationship; the methyl groups are orientated to the same side of the mol­ecule. The crystal packing features C—H⋯.π inter­actions which consolidate a three-dimensional architecture. text/html 1-Methyl-2-({[(2-methyl­phen­yl)meth­yl]disulfan­yl}meth­yl)benzene text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1953 med@iucr.org 1953 1600-5368 [2-({Benz­yl[2-(benz­yl{5-methyl-2-oxido-3-[(pyridin-2-ylmeth­yl)imino­meth­yl]benz­yl}amino)­eth­yl]aza­nium­yl}meth­yl)-4-methyl-6-[(pyridin-2-ylmeth­yl)imino­meth­yl]phenolato]nickel(II) perchlorate methanol disolvate http://scripts.iucr.org/cgi-bin/paper?hb6819 In the solvated title complex, [Ni(C46H47N6O2)]ClO4·2CH4O, the coordination sphere around the NiII ion can be described as distorted cis-NiO2N4 octa­hedral defined by two phenolate O atoms and four N atoms from the hexa­dentate ligand. An intra­molecular bifurcated N—H⋯(N,O) hydrogen bond helps to establish the conformation of the complex mol­ecule. In the crystal, the components are connected by O—H⋯O and C—H⋯O hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Liu, M. Mao, J.-W. Pan, Z.-Q. 2012-06-01 doi:10.1107/S1600536812024191 International Union of Crystallography en In the solvated title complex, [Ni(C46H47N6O2)]ClO4·2CH4O, the coordination sphere around the NiII ion can be described as distorted cis-NiO2N4 octa­hedral defined by two phenolate O atoms and four N atoms from the hexa­dentate ligand. An intra­molecular bifurcated N—H⋯(N,O) hydrogen bond helps to establish the conformation of the complex mol­ecule. In the crystal, the components are connected by O—H⋯O and C—H⋯O hydrogen bonds. text/html [2-({Benz­yl[2-(benz­yl{5-methyl-2-oxido-3-[(pyridin-2-ylmeth­yl)imino­meth­yl]benz­yl}amino)­eth­yl]aza­nium­yl}meth­yl)-4-methyl-6-[(pyridin-2-ylmeth­yl)imino­meth­yl]phenolato]nickel(II) perchlorate methanol disolvate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 860 med@iucr.org 861 1600-5368 2-[(2-Amino­phen­yl)sulfan­yl]-N-(4-meth­oxy­phen­yl)acetamide http://scripts.iucr.org/cgi-bin/paper?hb6821 In the title compound, C15H16N2O2S, the dihedral angle between the 4-meth­oxy­aniline and 2-amino­benzene­thiole fragments is 35.60 (9)°. A short intra­molecular N—H⋯S contact leads to an S(5) ring. In the crystal, mol­ecules are consolidated in the form of polymeric chains along [010] as a result of N—H⋯O hydrogen bonds, which generate R32(18) and R43(22) loops. The polymeric chains are interlinked through C—H⋯O inter­action and complete R22(8) ring motifs. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Murtaza, S. Tahir, M.N. Tariq, J. Abbas, A. Kausar, N. 2012-06-01 doi:10.1107/S1600536812024178 International Union of Crystallography en In the title compound, C15H16N2O2S, the dihedral angle between the 4-meth­oxy­aniline and 2-amino­benzene­thiole fragments is 35.60 (9)°. A short intra­molecular N—H⋯S contact leads to an S(5) ring. In the crystal, mol­ecules are consolidated in the form of polymeric chains along [010] as a result of N—H⋯O hydrogen bonds, which generate R32(18) and R43(22) loops. The polymeric chains are interlinked through C—H⋯O inter­action and complete R22(8) ring motifs. text/html 2-[(2-Amino­phen­yl)sulfan­yl]-N-(4-meth­oxy­phen­yl)acetamide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1968 med@iucr.org 1968 1600-5368 5-(4-Fluoro­phen­yl)-3-[5-methyl-1-(4-methyl­phen­yl)-1H-1,2,3-triazol-4-yl]-4,5-dihydro-1H-pyrazole-1-carbothio­amide http://scripts.iucr.org/cgi-bin/paper?su2439 In the title compound, C20H19FN6S, the pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The dihedral angle between the least-squares plane through the pyrazole and triazole rings is 7.59 (9)°, and the triazole and attached benzene ring form a dihedral angle of 74.79 (9)°. The thio­urea group is coplanar with the pyrazole ring [N—N—C—S torsion angle = −179.93 (11)°], which enables the formation of an intra­molecular N—H⋯N hydrogen bond. In the crystal, inversion-related mol­ecules associate via N—H⋯S hydrogen bonds and eight-membered {⋯HNCS}2 synthons feature in the crystal packing. These synthons are connected into supra­molecular chains along the a axis via N—H⋯F hydrogen bonds, and the chains are consolidated into layers in the ab plane via C—H⋯S and C—H⋯F contacts. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Abdel-Wahab, B.F. Abdel-Latif, E. Ng, S.W. Tiekink, E.R.T. 2012-06-01 doi:10.1107/S1600536812024245 International Union of Crystallography en In the title compound, C20H19FN6S, the pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The dihedral angle between the least-squares plane through the pyrazole and triazole rings is 7.59 (9)°, and the triazole and attached benzene ring form a dihedral angle of 74.79 (9)°. The thio­urea group is coplanar with the pyrazole ring [N—N—C—S torsion angle = −179.93 (11)°], which enables the formation of an intra­molecular N—H⋯N hydrogen bond. In the crystal, inversion-related mol­ecules associate via N—H⋯S hydrogen bonds and eight-membered {⋯HNCS}2 synthons feature in the crystal packing. These synthons are connected into supra­molecular chains along the a axis via N—H⋯F hydrogen bonds, and the chains are consolidated into layers in the ab plane via C—H⋯S and C—H⋯F contacts. text/html 5-(4-Fluoro­phen­yl)-3-[5-methyl-1-(4-methyl­phen­yl)-1H-1,2,3-triazol-4-yl]-4,5-dihydro-1H-pyrazole-1-carbothio­amide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1954 med@iucr.org 1955 1600-5368 4-{1-[4-(4-Bromo­phen­yl)-1,3-thia­zol-2-yl]-5-(4-fluoro­phen­yl)-4,5-dihydro-1H-pyrazol-3-yl}-5-methyl-1-(4-methyl­phen­yl)-1H-1,2,3-triazole http://scripts.iucr.org/cgi-bin/paper?su2440 In the title compound, C28H22BrFN6S, the central pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The dihedral angles between the least-squares plane through this ring and the adjacent thia­zole [18.81 (15)°] and triazole [1.83 (16)°] rings indicate a twist in the mol­ecule. A further twist is evident by the dihedral angle of 64.48 (16)° between the triazole ring and the attached benzene ring. In the crystal, C—H⋯N, C—H⋯F, C—H⋯π and π–π inter­actions [occurring between the thia­zole and triazole rings, centroid–centroid distance = 3.571 (2) Å] link mol­ecules into a three-dimensional architecture. The sample studied was a non-merohedral twin; the minor twin component refined to 47.16 (7)%. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Abdel-Wahab, B.F. Mohamed, H.A. Ng, S.W. Tiekink, E.R.T. 2012-06-01 doi:10.1107/S1600536812024257 International Union of Crystallography en In the title compound, C28H22BrFN6S, the central pyrazole ring has an envelope conformation, with the methine C atom being the flap atom. The dihedral angles between the least-squares plane through this ring and the adjacent thia­zole [18.81 (15)°] and triazole [1.83 (16)°] rings indicate a twist in the mol­ecule. A further twist is evident by the dihedral angle of 64.48 (16)° between the triazole ring and the attached benzene ring. In the crystal, C—H⋯N, C—H⋯F, C—H⋯π and π–π inter­actions [occurring between the thia­zole and triazole rings, centroid–centroid distance = 3.571 (2) Å] link mol­ecules into a three-dimensional architecture. The sample studied was a non-merohedral twin; the minor twin component refined to 47.16 (7)%. text/html 4-{1-[4-(4-Bromo­phen­yl)-1,3-thia­zol-2-yl]-5-(4-fluoro­phen­yl)-4,5-dihydro-1H-pyrazol-3-yl}-5-methyl-1-(4-methyl­phen­yl)-1H-1,2,3-triazole text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1956 med@iucr.org 1957 1600-5368 1-[Bis(4-fluoro­phen­yl)meth­yl]-4-[2-(naphthalen-2-yl­oxy)eth­yl]piperazine http://scripts.iucr.org/cgi-bin/paper?hb6811 In the title mol­ecule, C29H28F2N2O, the piperazine ring adopts a chair conformation with the pendant N—C bonds in equatorial orientations. The conformation of the N—C—C—O linkage is gauche [torsion angle = −64.6 (4)°] and the dihedral angle between the fluoro­benzene rings is 64.02 (15)°. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhong, Y. Wu, B. 2012-06-01 doi:10.1107/S1600536812024129 International Union of Crystallography en In the title mol­ecule, C29H28F2N2O, the piperazine ring adopts a chair conformation with the pendant N—C bonds in equatorial orientations. The conformation of the N—C—C—O linkage is gauche [torsion angle = −64.6 (4)°] and the dihedral angle between the fluoro­benzene rings is 64.02 (15)°. text/html 1-[Bis(4-fluoro­phen­yl)meth­yl]-4-[2-(naphthalen-2-yl­oxy)eth­yl]piperazine text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1974 med@iucr.org 1974 1600-5368 (E)-3-(2-Eth­oxy­phen­yl)-1-{4-[(2-fluoro­phen­yl)(4-fluoro­phen­yl)meth­yl]piperazin-1-yl}prop-2-en-1-one http://scripts.iucr.org/cgi-bin/paper?hb6812 In the title compound, C28H28F2N2O2, the piperazine ring has a chair conformation with the pendant N—C bonds in equatorial orientations. The C=C double bond has an E conformation and the dihedral angle between the fluoro­benzene rings is 70.8 (3)°. In the crystal, mol­ecules are linked by C—H⋯O and C—H⋯F hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhong, Y. Wu, B. 2012-06-01 doi:10.1107/S1600536812024130 International Union of Crystallography en In the title compound, C28H28F2N2O2, the piperazine ring has a chair conformation with the pendant N—C bonds in equatorial orientations. The C=C double bond has an E conformation and the dihedral angle between the fluoro­benzene rings is 70.8 (3)°. In the crystal, mol­ecules are linked by C—H⋯O and C—H⋯F hydrogen bonds. text/html (E)-3-(2-Eth­oxy­phen­yl)-1-{4-[(2-fluoro­phen­yl)(4-fluoro­phen­yl)meth­yl]piperazin-1-yl}prop-2-en-1-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1975 med@iucr.org 1975 1600-5368 N′-(2-Chloro­benzyl­idene)-4-methyl­benzohydrazide http://scripts.iucr.org/cgi-bin/paper?hb6816 In the title compound, C15H13ClN2O, the mol­ecule displays a trans conformation with respect to the C=N bond. The two aromatic rings form a dihedral angle of 12.0 (3)°. In the crystal, mol­ecules are connected via N—H⋯O hydrogen bonds into chains propagating along the c-axis direction. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Wang, D.-C. Li, X.-R. Gao, L. Hai, Y. Wang, J.-N. 2012-06-01 doi:10.1107/S1600536812024099 International Union of Crystallography en In the title compound, C15H13ClN2O, the mol­ecule displays a trans conformation with respect to the C=N bond. The two aromatic rings form a dihedral angle of 12.0 (3)°. In the crystal, mol­ecules are connected via N—H⋯O hydrogen bonds into chains propagating along the c-axis direction. text/html N′-(2-Chloro­benzyl­idene)-4-methyl­benzohydrazide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1960 med@iucr.org 1960 1600-5368 N-Methyl-4-nitro­anilinium chloride http://scripts.iucr.org/cgi-bin/paper?xu5532 The asymmetric unit of the title salt, C7H9N2O2+·Cl−, contains two independent cations and anions. In the crystal, each N-methyl-4-nitro­anilinium cation is linked to two Cl− anions via N—H⋯Cl hydrogen bonds. π–π stacking is observed between the benzene rings of adjacent cations [centroid-to-centroid distances = 3.7684 (14) and 3.7917 (7) Å]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Wang, J.-L. Zhou, F.-R. Wei, F.-Y. 2012-06-01 doi:10.1107/S1600536812024117 International Union of Crystallography en The asymmetric unit of the title salt, C7H9N2O2+·Cl−, contains two independent cations and anions. In the crystal, each N-methyl-4-nitro­anilinium cation is linked to two Cl− anions via N—H⋯Cl hydrogen bonds. π–π stacking is observed between the benzene rings of adjacent cations [centroid-to-centroid distances = 3.7684 (14) and 3.7917 (7) Å]. text/html N-Methyl-4-nitro­anilinium chloride text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1973 med@iucr.org 1973 1600-5368 2-Amino-4-(4-chloro­phen­yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetra­hydro-4H-chromene-3-carbonitrile propan-2-one monosolvate http://scripts.iucr.org/cgi-bin/paper?xu5550 In the title compound, C18H17ClN2O2·C3H6O, the 4H-pyran ring is nearly planar [maximum deviation = −0.108 (1) Å] and the cyclo­hexene ring is puckered [puckering parameters QT = 0.4596 (17) Å, θ = 55.9 (2)° and ϕ = 226.5 (3)°]. The 4H-pyran ring is approximately perpendicular to the benzene ring [dihedral angle = 84.35 (7)°] and is almost coplanar with the mean plane of the cyclo­hexene ring [dihedral angle = 8.64 (7)°]. In the crystal, inversion-related main mol­ecules are linked into dimers by pairs of N—H⋯N hydrogen bonds, generating an R22(12) graph-set motif. These dimers are further connected by N—H⋯O and C—H⋯N hydrogen bonds, forming a layer structure extending parallel to the (011) plane. In addition, the mol­ecules within the layers inter­act with each other via C—H⋯π inter­actions. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Mohamed, S.K. Akkurt, M. Tahir, M.N. Abdelhamid, A.A. Albayati, M.R. 2012-06-01 doi:10.1107/S1600536812024142 International Union of Crystallography en In the title compound, C18H17ClN2O2·C3H6O, the 4H-pyran ring is nearly planar [maximum deviation = −0.108 (1) Å] and the cyclo­hexene ring is puckered [puckering parameters QT = 0.4596 (17) Å, θ = 55.9 (2)° and ϕ = 226.5 (3)°]. The 4H-pyran ring is approximately perpendicular to the benzene ring [dihedral angle = 84.35 (7)°] and is almost coplanar with the mean plane of the cyclo­hexene ring [dihedral angle = 8.64 (7)°]. In the crystal, inversion-related main mol­ecules are linked into dimers by pairs of N—H⋯N hydrogen bonds, generating an R22(12) graph-set motif. These dimers are further connected by N—H⋯O and C—H⋯N hydrogen bonds, forming a layer structure extending parallel to the (011) plane. In addition, the mol­ecules within the layers inter­act with each other via C—H⋯π inter­actions. text/html 2-Amino-4-(4-chloro­phen­yl)-7,7-dimethyl-5-oxo-5,6,7,8-tetra­hydro-4H-chromene-3-carbonitrile propan-2-one monosolvate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1965 med@iucr.org 1966 1600-5368 2-Chloro-N-(2-methyl­phen­yl)benzamide http://scripts.iucr.org/cgi-bin/paper?bt5935 In the title compound, C14H12ClNO, the two aromatic rings are almost coplanar, making a dihedral angle of 4.08 (18)°. In the crystal, N—H⋯O hydrogen bonds link the mol­ecules into infinite chains running along the a axis. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Rodrigues, V.Z. Gowda, B.T. Sivý, J. Vrábel, V. Kožíšek, J. 2012-06-01 doi:10.1107/S1600536812023902 International Union of Crystallography en In the title compound, C14H12ClNO, the two aromatic rings are almost coplanar, making a dihedral angle of 4.08 (18)°. In the crystal, N—H⋯O hydrogen bonds link the mol­ecules into infinite chains running along the a axis. text/html 2-Chloro-N-(2-methyl­phen­yl)benzamide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1936 med@iucr.org 1936 1600-5368 2-(2-Chloro­phen­yl)acetic acid http://scripts.iucr.org/cgi-bin/paper?gk2495 In the title compound, C8H7ClO2, the carboxyl group forms a dihedral angle of 74.83 (9)° with the benzene ring plane. In the crystal, mol­ecules are linked into inversion dimers by pairs of O—H⋯O hydrogen bonds. The dimers are linked into layers parallel to the bc plane by weak C—H⋯O inter­actions. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Kant, R. Gupta, V.K. Kapoor, K. Narayana, B. 2012-06-01 doi:10.1107/S1600536812023938 International Union of Crystallography en In the title compound, C8H7ClO2, the carboxyl group forms a dihedral angle of 74.83 (9)° with the benzene ring plane. In the crystal, mol­ecules are linked into inversion dimers by pairs of O—H⋯O hydrogen bonds. The dimers are linked into layers parallel to the bc plane by weak C—H⋯O inter­actions. text/html 2-(2-Chloro­phen­yl)acetic acid text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1940 med@iucr.org 1940 1600-5368 catena-Poly[[tetra­kis­(hexa­methyl­phospho­ramide-κO)bis­(nitrato-κ2O,O′)terbium(III)] [silver(I)-di-μ-sulfido-tungstate(VI)-di-μ-sulfido]] http://scripts.iucr.org/cgi-bin/paper?rz2763 In the title compound, {[Tb(NO3)2(C6H18N3OP)4][AgWS4]}n, the polymeric anionic chain {[AgWS4]−}n extends along [001]. The TbIII atom in the cation is coordinated by eight O atoms from two nitrate and four hexamethylphosphate ligands in a distorted square-anti­prismatic geometry. Together with the two nitrate ligands, the cation is univalent, which leads to the anionic chain having a [WS4Ag] repeat unit. The polymeric anionic chain has a distorted linear configuration with W—Ag—W and Ag—W—Ag angles of 161.49 (2) and 153.743 (13) °, respectively. The title complex is isotypic with the Y, Yb, Eu, Nd, La, Dy, Sm and Lu analogues. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhang, J. 2012-06-01 doi:10.1107/S1600536812023823 International Union of Crystallography en In the title compound, {[Tb(NO3)2(C6H18N3OP)4][AgWS4]}n, the polymeric anionic chain {[AgWS4]−}n extends along [001]. The TbIII atom in the cation is coordinated by eight O atoms from two nitrate and four hexamethylphosphate ligands in a distorted square-anti­prismatic geometry. Together with the two nitrate ligands, the cation is univalent, which leads to the anionic chain having a [WS4Ag] repeat unit. The polymeric anionic chain has a distorted linear configuration with W—Ag—W and Ag—W—Ag angles of 161.49 (2) and 153.743 (13) °, respectively. The title complex is isotypic with the Y, Yb, Eu, Nd, La, Dy, Sm and Lu analogues. text/html catena-Poly[[tetra­kis­(hexa­methyl­phospho­ramide-κO)bis­(nitrato-κ2O,O′)terbium(III)] [silver(I)-di-μ-sulfido-tungstate(VI)-di-μ-sulfido]] text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 843 med@iucr.org 844 1600-5368 KMg0.09Fe1.91(PO4)2 http://scripts.iucr.org/cgi-bin/paper?wm2629 KMg0.09Fe1.91(PO4)2, potassium [iron(II)/magnesium] iron(III) bis(orthophosphate), is a solid solution derived from compounds with general formula KMIIFe(PO4)2 (MII = Fe, Cu), in which the Mg atoms substitute Fe atoms only in the octa­hedrally surrounded sites. The framework of the structure is built up from [FeO5] trigonal bipyramids and [MO6] (M = (Fe, Mg) octa­hedra sharing corners and edges and connected by two types of bridging PO4 tetra­hedra. The K+ cations are nine-coordinated and are situated in channels running along [101]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Yatskin, M.M. Zatovsky, I.V. Baumer, V.N. Ogorodnyk, I.V. Slobodyanik, N.S. 2012-06-01 doi:10.1107/S1600536812023975 International Union of Crystallography en KMg0.09Fe1.91(PO4)2, potassium [iron(II)/magnesium] iron(III) bis(orthophosphate), is a solid solution derived from compounds with general formula KMIIFe(PO4)2 (MII = Fe, Cu), in which the Mg atoms substitute Fe atoms only in the octa­hedrally surrounded sites. The framework of the structure is built up from [FeO5] trigonal bipyramids and [MO6] (M = (Fe, Mg) octa­hedra sharing corners and edges and connected by two types of bridging PO4 tetra­hedra. The K+ cations are nine-coordinated and are situated in channels running along [101]. text/html KMg0.09Fe1.91(PO4)2 text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 inorganic compounds 51 med@iucr.org 51 1600-5368 Poly[(μ3-quinoline-6-carboxyl­ato-κ3N:O:O′)silver(I)] http://scripts.iucr.org/cgi-bin/paper?xu5546 In the title coordination polymer, [Ag(C10H6NO2)]n, the AgI cation is coordinated by two O atoms and one N atom from three 6-quinoline­carboxyl­ate anions in a distorted T-shaped AgNO2 geometry, in which the O—Ag—O angle is 160.44 (9)°. The 6-quinoline­carboxyl­ate anion bridges three Ag+ cations, forming a nearly planar polymeric sheet parallel to (101). The distance between Ag+ cations bridged by the carboxyl group is 2.9200 (5) Å. In the crystal, π–π stacking is observed between parallel quinoline ring systems, the centroid–centroid distance being 3.7735 (16) Å. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Yeh, C.-W. Jong, A. Tsou, C.-H. Huang, F.-C. Suen, M.-C. 2012-06-01 doi:10.1107/S1600536812023835 International Union of Crystallography en In the title coordination polymer, [Ag(C10H6NO2)]n, the AgI cation is coordinated by two O atoms and one N atom from three 6-quinoline­carboxyl­ate anions in a distorted T-shaped AgNO2 geometry, in which the O—Ag—O angle is 160.44 (9)°. The 6-quinoline­carboxyl­ate anion bridges three Ag+ cations, forming a nearly planar polymeric sheet parallel to (101). The distance between Ag+ cations bridged by the carboxyl group is 2.9200 (5) Å. In the crystal, π–π stacking is observed between parallel quinoline ring systems, the centroid–centroid distance being 3.7735 (16) Å. text/html Poly[(μ3-quinoline-6-carboxyl­ato-κ3N:O:O′)silver(I)] text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 850 med@iucr.org 851 1600-5368 catena-Poly[[(5,5′-dimethyl-2,2′-bipyridine-κ2N,N′)cadmium]-di-μ-bromido] http://scripts.iucr.org/cgi-bin/paper?xu5547 In the crystal of the title polymeric compound, [CdBr2(C12H12N2)]n, the CdII cation is located on a twofold rotation axis. The CdII cation is six-coordinated in a distorted octa­hedral geometry formed by two N atoms from the 5,5′-dimethyl-2,2′-bipyridine ligand and four bridging Br− anions. The bridging function of the Br− anions leads to a polymeric chain running along the c axis. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Shirvan, S.A. Haydari Dezfuli, S. 2012-06-01 doi:10.1107/S1600536812023860 International Union of Crystallography en In the crystal of the title polymeric compound, [CdBr2(C12H12N2)]n, the CdII cation is located on a twofold rotation axis. The CdII cation is six-coordinated in a distorted octa­hedral geometry formed by two N atoms from the 5,5′-dimethyl-2,2′-bipyridine ligand and four bridging Br− anions. The bridging function of the Br− anions leads to a polymeric chain running along the c axis. text/html catena-Poly[[(5,5′-dimethyl-2,2′-bipyridine-κ2N,N′)cadmium]-di-μ-bromido] text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 846 med@iucr.org 846 1600-5368 Poly[bis­(μ7-3-sulfonato-l-alaninato)sodiumzinc] http://scripts.iucr.org/cgi-bin/paper?zj2077 The hydro­thermal reaction of Zn(CH3COO)2, NaOH and l-cysteic acid produced the title compound, [Na2Zn(C3H5NO5S)2]n. The ZnII cation is situated on an inversion centre and is in a distorted octa­hedral environment, being chelated by two deprotoned l-cysteic acid ligands through two amino N atoms and two carb­oxy­lic O atoms, with the two axial positions occupied by two carb­oxy­lic O atoms from two other l-cysteic acid ligands. Each l-cysteic acid ligand bridges five NaI ions via its sulfonate group and two ZnII ions via its carboxyl group, forming a three-dimensional framework. Weak N—H⋯O hydrogen bonding is observed in the crystal structure. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Li, X. Yu, J. Liu, L. 2012-06-01 doi:10.1107/S160053681202394X International Union of Crystallography en The hydro­thermal reaction of Zn(CH3COO)2, NaOH and l-cysteic acid produced the title compound, [Na2Zn(C3H5NO5S)2]n. The ZnII cation is situated on an inversion centre and is in a distorted octa­hedral environment, being chelated by two deprotoned l-cysteic acid ligands through two amino N atoms and two carb­oxy­lic O atoms, with the two axial positions occupied by two carb­oxy­lic O atoms from two other l-cysteic acid ligands. Each l-cysteic acid ligand bridges five NaI ions via its sulfonate group and two ZnII ions via its carboxyl group, forming a three-dimensional framework. Weak N—H⋯O hydrogen bonding is observed in the crystal structure. text/html Poly[bis­(μ7-3-sulfonato-l-alaninato)sodiumzinc] text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 849 med@iucr.org 849 1600-5368 4-(4-Nitro­styr­yl)-N,N-diphenyl­aniline http://scripts.iucr.org/cgi-bin/paper?cv5302 In the triaryl­amine group of the title compound, C26H20N2O2, the N atom adopts an approximately trigonal–planar geometry, lying 0.046 (5) Å from the plane P defined by its three neighbouring C atoms; the benzene and two terminal phenyl rings are twisted by 37.4 (1), 31.4 (1) and 47.8 (1)°, respectively from plane P. In the trans-stilbene fragment, the two benzene rings form a dihedral angle of 31.3 (1)°. In the crystal, weak inter­molecular C—H⋯O inter­actions link the mol­ecules into ribbons in [100]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhang, Z.-W. Liu, Y.-Q. Zhu, Y.-C. Wu, J.-Y. 2012-06-01 doi:10.1107/S1600536812023719 International Union of Crystallography en In the triaryl­amine group of the title compound, C26H20N2O2, the N atom adopts an approximately trigonal–planar geometry, lying 0.046 (5) Å from the plane P defined by its three neighbouring C atoms; the benzene and two terminal phenyl rings are twisted by 37.4 (1), 31.4 (1) and 47.8 (1)°, respectively from plane P. In the trans-stilbene fragment, the two benzene rings form a dihedral angle of 31.3 (1)°. In the crystal, weak inter­molecular C—H⋯O inter­actions link the mol­ecules into ribbons in [100]. text/html 4-(4-Nitro­styr­yl)-N,N-diphenyl­aniline text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1933 med@iucr.org 1933 1600-5368 (5-Benzoyl-2-methyl-4-{[1-(pyridin-4-yl)-1H-1,2,3-triazol-4-yl]meth­oxy}-1-benzofuran-7-yl)(phen­yl)methanone http://scripts.iucr.org/cgi-bin/paper?ds2193 The crystal structure of the title compound, C31H22N4O4, features weak C—H⋯O inter­actions. The dihedral angle between the fused benzene and furan rings is 2.49 (15)°, while that between the triazole and pyridine rings is 10.23(18)°. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhang, X. Zhang, H.-L. Dong, Z.-Y. Qian, Q. Wang, Y.-G. 2012-06-01 doi:10.1107/S1600536812023720 International Union of Crystallography en The crystal structure of the title compound, C31H22N4O4, features weak C—H⋯O inter­actions. The dihedral angle between the fused benzene and furan rings is 2.49 (15)°, while that between the triazole and pyridine rings is 10.23(18)°. text/html (5-Benzoyl-2-methyl-4-{[1-(pyridin-4-yl)-1H-1,2,3-triazol-4-yl]meth­oxy}-1-benzofuran-7-yl)(phen­yl)methanone text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1916 med@iucr.org 1916 1600-5368 1-(4-Carb­oxy­butan-2-yl­idene)-4-phenyl­thio­semicarbazide http://scripts.iucr.org/cgi-bin/paper?ds2195 The mol­ecule of the title compound, C12H15N3O2S, which belongs to the family of thio­semicarbazones, containing an acid group, adopts a semi-closed conformation with an intramolecular N—H⋯N hydrogen bond. In the crystal, molecules are linked by strong N—H⋯O and O—H⋯S hydrogen bonds between the acid group and thiosemicarbazone unit, with one additional intermolecular hydrogen C—H⋯O interaction. These three interactions form R22(8) and a R21(7) rings and the molecules related by the c-glide plane are linked into a zigzag chain along [001]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Mendoza-Meroño, R. Menéndez-Taboada, L. García-Granda, S. 2012-06-01 doi:10.1107/S1600536812023793 International Union of Crystallography en The mol­ecule of the title compound, C12H15N3O2S, which belongs to the family of thio­semicarbazones, containing an acid group, adopts a semi-closed conformation with an intramolecular N—H⋯N hydrogen bond. In the crystal, molecules are linked by strong N—H⋯O and O—H⋯S hydrogen bonds between the acid group and thiosemicarbazone unit, with one additional intermolecular hydrogen C—H⋯O interaction. These three interactions form R22(8) and a R21(7) rings and the molecules related by the c-glide plane are linked into a zigzag chain along [001]. text/html 1-(4-Carb­oxy­butan-2-yl­idene)-4-phenyl­thio­semicarbazide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1945 med@iucr.org 1946 1600-5368 3-(2,4-Dichloro­phen­yl)-5-(4-fluoro­phen­yl)-2-phenyl-7-(trifluoro­meth­yl)pyrazolo­[1,5-a]pyrimidine http://scripts.iucr.org/cgi-bin/paper?kp2419 In the title compound, C25H13Cl2F4N3, there are four planar systems, viz. three benzene rings and a pyrazolo­[1,5-a]pyrim­idine system [r.m.s. deviation = 0.002 Å]. The dihedral angle between the dichloro­phenyl ring and the unsubstituted phenyl ring is 69.95 (5)°, while that between the fluoro­phenyl ring and the unsubstituted phenyl ring is 7.97 (10)°. The crystal packing is dominated by van der Waals inter­actions. A Cl⋯Cl inter­action of 3.475 (3) Å also occurs. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Liu, J. Cai, Z.-Q. Wang, Y. Sang, Y.-L. Xu, L.-F. 2012-06-01 doi:10.1107/S1600536812023641 International Union of Crystallography en In the title compound, C25H13Cl2F4N3, there are four planar systems, viz. three benzene rings and a pyrazolo­[1,5-a]pyrim­idine system [r.m.s. deviation = 0.002 Å]. The dihedral angle between the dichloro­phenyl ring and the unsubstituted phenyl ring is 69.95 (5)°, while that between the fluoro­phenyl ring and the unsubstituted phenyl ring is 7.97 (10)°. The crystal packing is dominated by van der Waals inter­actions. A Cl⋯Cl inter­action of 3.475 (3) Å also occurs. text/html 3-(2,4-Dichloro­phen­yl)-5-(4-fluoro­phen­yl)-2-phenyl-7-(trifluoro­meth­yl)pyrazolo­[1,5-a]pyrimidine text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1923 med@iucr.org 1923 1600-5368 catena-Poly[[[bis­(nitrato-κO)copper(II)]-bis­[μ-1,3-bis­(imidazol-1-yl)-5-methyl­benzene-κ2N3:N3′]] dihydrate] http://scripts.iucr.org/cgi-bin/paper?lr2064 In the title complex, {[Cu(NO3)2(C13H12N4)2]·2H2O}n, the CuII atom is located on a crystallographic center of symmetry and adopts an N4O2 octa­hedral coordination geometry with four imidazole N atoms in the equatorial sites and two O atoms in the axial sites. The dihedral angles between the central benzene ring and the imidazole rings are 4.93 (11) and 46.08 (12)°. The 1,3-bis­(imidazol-1-yl)-5-methyl­benzene ligand is bis-monodentate, linking symmetry-related CuII atoms into sheets in the bc plane. These sheets are further bridged into a three-dimensional supra­molecular structure by O—H⋯O and C—H⋯O hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Liu, G.-X. 2012-06-01 doi:10.1107/S1600536812023628 International Union of Crystallography en In the title complex, {[Cu(NO3)2(C13H12N4)2]·2H2O}n, the CuII atom is located on a crystallographic center of symmetry and adopts an N4O2 octa­hedral coordination geometry with four imidazole N atoms in the equatorial sites and two O atoms in the axial sites. The dihedral angles between the central benzene ring and the imidazole rings are 4.93 (11) and 46.08 (12)°. The 1,3-bis­(imidazol-1-yl)-5-methyl­benzene ligand is bis-monodentate, linking symmetry-related CuII atoms into sheets in the bc plane. These sheets are further bridged into a three-dimensional supra­molecular structure by O—H⋯O and C—H⋯O hydrogen bonds. text/html catena-Poly[[[bis­(nitrato-κO)copper(II)]-bis­[μ-1,3-bis­(imidazol-1-yl)-5-methyl­benzene-κ2N3:N3′]] dihydrate] text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 840 med@iucr.org 840 1600-5368 2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo­[4,3-c][1,2]benzothia­zin-2-yl)acetic acid http://scripts.iucr.org/cgi-bin/paper?pk2415 In the title mol­ecule, C13H13N3O4S, the heterocyclic thia­zine ring adopts a half-chair conformation in which the S and an adjacent C atom are displaced by 0.919 (3) and 0.300 (4) Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean planes of the benzene and pyrazole rings are inclined at a dihedral angle of 18.32 (12)° with respect to each other. The acetate group is oriented at 80.75 (8)° with respect to the pyrazole ring. The crystal structure is stabilized by O—H⋯N and C—H⋯O hydrogen bonds, resulting in fused eight- and seven-membered rings with R22(8) and R22(7) graph-set motifs, respectively. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Aslam, S. Siddiqui, H.L. Ahmad, M. Zia-ur-Rehman, M. Parvez, M. 2012-06-01 doi:10.1107/S1600536812023677 International Union of Crystallography en In the title mol­ecule, C13H13N3O4S, the heterocyclic thia­zine ring adopts a half-chair conformation in which the S and an adjacent C atom are displaced by 0.919 (3) and 0.300 (4) Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The mean planes of the benzene and pyrazole rings are inclined at a dihedral angle of 18.32 (12)° with respect to each other. The acetate group is oriented at 80.75 (8)° with respect to the pyrazole ring. The crystal structure is stabilized by O—H⋯N and C—H⋯O hydrogen bonds, resulting in fused eight- and seven-membered rings with R22(8) and R22(7) graph-set motifs, respectively. text/html 2-(3,4-Dimethyl-5,5-dioxo-2H,4H-pyrazolo­[4,3-c][1,2]benzothia­zin-2-yl)acetic acid text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1970 med@iucr.org 1971 1600-5368 2-{2-[4-(Dimethyl­amino)­phen­yl]diazen-1-ium-1-yl}pyridinium tetra­chlorido­zincate http://scripts.iucr.org/cgi-bin/paper?qm2069 The title compound, (C13H16N4)[ZnCl4], consists of a tetra­hedral [ZnCl4]2− anion and a 2-{2-[4-(dimethyl­amino)­phen­yl]diazen-1-ium-1-yl}pyridinium dication. The pyridinium-N atom is syn to the azo bond which allows for the formation of an intramolecular N—H⋯N hydrogen bond. In the crystal, the cation and anion are held together by N—H⋯Cl hydrogen-bond inter­actions involving the pyridinium and diazen-1-ium N atoms. π–π stacking inter­actions occur between the pyridine and benzene rings of adjacent cations [centroid–centroid distances = 3.6270 (18) and 3.8685 (18) Å]; the stacks are parallel to the a axis. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Leesakul, N. Runrueng, W. Saithong, S. Pakawatchai, C. 2012-06-01 doi:10.1107/S1600536812023689 International Union of Crystallography en The title compound, (C13H16N4)[ZnCl4], consists of a tetra­hedral [ZnCl4]2− anion and a 2-{2-[4-(dimethyl­amino)­phen­yl]diazen-1-ium-1-yl}pyridinium dication. The pyridinium-N atom is syn to the azo bond which allows for the formation of an intramolecular N—H⋯N hydrogen bond. In the crystal, the cation and anion are held together by N—H⋯Cl hydrogen-bond inter­actions involving the pyridinium and diazen-1-ium N atoms. π–π stacking inter­actions occur between the pyridine and benzene rings of adjacent cations [centroid–centroid distances = 3.6270 (18) and 3.8685 (18) Å]; the stacks are parallel to the a axis. text/html 2-{2-[4-(Dimethyl­amino)­phen­yl]diazen-1-ium-1-yl}pyridinium tetra­chlorido­zincate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 837 med@iucr.org 837 1600-5368 4-Hy­droxy­anilinium 2-carb­oxy­acetate http://scripts.iucr.org/cgi-bin/paper?rk2357 In the title compound, C6H8NO+·C3H3O4−, the amino N atom is protonated, and one of the carboxyl groups is deprotonated to maintain the charge balance. In the crystal, classical N—H⋯O and O—H⋯O hydrogen bonds connect the ions into a two-dimensional network parallel to the ac plane. In addition, the structure is further stabilized by C—H⋯O and π–π inter­actions [centroid–centroid distance = 4.115 (2) Å]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Wang, Y.-C. 2012-06-01 doi:10.1107/S160053681202363X International Union of Crystallography en In the title compound, C6H8NO+·C3H3O4−, the amino N atom is protonated, and one of the carboxyl groups is deprotonated to maintain the charge balance. In the crystal, classical N—H⋯O and O—H⋯O hydrogen bonds connect the ions into a two-dimensional network parallel to the ac plane. In addition, the structure is further stabilized by C—H⋯O and π–π inter­actions [centroid–centroid distance = 4.115 (2) Å]. text/html 4-Hy­droxy­anilinium 2-carb­oxy­acetate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1937 med@iucr.org 1937 1600-5368 2-(1H-Pyrrolo­[2,3-b]pyridin-2-yl)pyridine http://scripts.iucr.org/cgi-bin/paper?rk2358 In the title compound, C12H9N3, the dihedral angle between the pyridine and aza­indole rings is 6.20 (2)°. In the crystal, pairs of N—H⋯N hydrogen bonds link mol­ecules into inversion dimers. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Huang, P.-H. Wen, Y.-S. Shen, J.-Y. 2012-06-01 doi:10.1107/S1600536812023690 International Union of Crystallography en In the title compound, C12H9N3, the dihedral angle between the pyridine and aza­indole rings is 6.20 (2)°. In the crystal, pairs of N—H⋯N hydrogen bonds link mol­ecules into inversion dimers. text/html 2-(1H-Pyrrolo­[2,3-b]pyridin-2-yl)pyridine text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1943 med@iucr.org 1943 1600-5368 2-[(2,6-Diisopropyl­phen­yl)imino­meth­yl]-4-iodo­phenol http://scripts.iucr.org/cgi-bin/paper?rk2360 The asymmetric unit of title compound, C19H22INO, contains two independent mol­ecules. Classical intra­molecular O—H⋯N hydrogen bonds stabilize the mol­ecular structures. The crystal structure is stabilized by weak inter­molecular C—H⋯π and π–π [centroid–centroid = 3.8622 (18) Å] inter­actions. In both mol­ecules, the aromatic rings are nearly perpendicular to each other [dihedral angles = 84.26 (17) and 86.69 (15)°]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Balamurugan, P. Raja, K.K. Bilal, I.M. Chakkaravarthi, G. Rajagopal, G. 2012-06-01 doi:10.1107/S1600536812023653 International Union of Crystallography en The asymmetric unit of title compound, C19H22INO, contains two independent mol­ecules. Classical intra­molecular O—H⋯N hydrogen bonds stabilize the mol­ecular structures. The crystal structure is stabilized by weak inter­molecular C—H⋯π and π–π [centroid–centroid = 3.8622 (18) Å] inter­actions. In both mol­ecules, the aromatic rings are nearly perpendicular to each other [dihedral angles = 84.26 (17) and 86.69 (15)°]. text/html 2-[(2,6-Diisopropyl­phen­yl)imino­meth­yl]-4-iodo­phenol text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1915 med@iucr.org 1915 1600-5368 [μ-Bis(di-o-tolyl­phosphan­yl)methane-1:2κ2P:P′]nona­carbonyl-1κ3C,2κ3C,3κ3C-[tris­(2-chloro­eth­yl) phosphite-3κP]-triangulo-triruthenium(0) http://scripts.iucr.org/cgi-bin/paper?rz2762 In the title compound, [Ru3(C6H12Cl3O3P)(C29H30P2)(CO)9], the bis­(di-o-tolyl­phosphan­yl)methane ligand bridges one Ru—Ru bond and the monodentate phosphite ligand bonds to the third Ru atom. Both ligands are equatorial with respect to the Ru3 triangle. Each Ru atom bears one equatorial and two axial terminal carbonyl ligands. The dihedral angles between the two benzene rings in the diphenyl­phosphanyl groups are 79.52 (10) and 69.88 (10)°. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds into chains along [100]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Shawkataly, O. bin Khan, I.A. Sirat, S.S. Quah, C.K. Fun, H.-K. 2012-06-01 doi:10.1107/S1600536812023707 International Union of Crystallography en In the title compound, [Ru3(C6H12Cl3O3P)(C29H30P2)(CO)9], the bis­(di-o-tolyl­phosphan­yl)methane ligand bridges one Ru—Ru bond and the monodentate phosphite ligand bonds to the third Ru atom. Both ligands are equatorial with respect to the Ru3 triangle. Each Ru atom bears one equatorial and two axial terminal carbonyl ligands. The dihedral angles between the two benzene rings in the diphenyl­phosphanyl groups are 79.52 (10) and 69.88 (10)°. In the crystal, mol­ecules are linked via C—H⋯O hydrogen bonds into chains along [100]. text/html [μ-Bis(di-o-tolyl­phosphan­yl)methane-1:2κ2P:P′]nona­carbonyl-1κ3C,2κ3C,3κ3C-[tris­(2-chloro­eth­yl) phosphite-3κP]-triangulo-triruthenium(0) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 838 med@iucr.org 839 1600-5368 Di-μ-aqua-bis­{diaqua­[μ-4-({4-[bis­(2-hy­droxy­eth­yl)amino]-6-chloro-1,3,5-triazin-2-yl}amino)­benzene­sulfonato]­sodium(I)} http://scripts.iucr.org/cgi-bin/paper?tk5096 In the dinuclear title compound, [Na2(C13H15ClN5O5S)2(H2O)6]n, two Na+ cations, disposed about a centre of inversion, are linked by two bridging water mol­ecules. The coordination geometry is based on an O5 donor set defined by four water mol­ecules and a 4-amino­benzene­sulfonate O atom in a distorted trigonal–bipyramidal geometry. In the crystal, significant O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonds lead to the formation of a three-dimensional architecture. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhang, M. Sun, F.-Y. Zhao, G.-Z. Liu, Y.-Q. 2012-06-01 doi:10.1107/S1600536812023732 International Union of Crystallography en In the dinuclear title compound, [Na2(C13H15ClN5O5S)2(H2O)6]n, two Na+ cations, disposed about a centre of inversion, are linked by two bridging water mol­ecules. The coordination geometry is based on an O5 donor set defined by four water mol­ecules and a 4-amino­benzene­sulfonate O atom in a distorted trigonal–bipyramidal geometry. In the crystal, significant O—H⋯O, O—H⋯N and N—H⋯O hydrogen bonds lead to the formation of a three-dimensional architecture. text/html Di-μ-aqua-bis­{diaqua­[μ-4-({4-[bis­(2-hy­droxy­eth­yl)amino]-6-chloro-1,3,5-triazin-2-yl}amino)­benzene­sulfonato]­sodium(I)} text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 847 med@iucr.org 848 1600-5368 2-Eth­oxy-6-{[1-(3-eth­oxy-2-hy­droxy­benz­yl)-1H-benzimidazol-2-yl]meth­yl}phenol nitro­methane monosolvate http://scripts.iucr.org/cgi-bin/paper?tk5103 In the title solvate, C24H24N2O4·CH3NO2, the benzene ring of the 2-eth­oxy-6-methyl­phenol substituent is approximately perpendicular to the nearly planar benzimidazole ring [maximum deviation = 0.021 (2) Å], making a dihedral angle of 84.32 (7)°. The benzene ring of the 2-eth­oxy­phenol group is somewhat inclined to the benzimidazole ring plane by 28.03 (5)°. The dihedral angle between the benzene rings is 82.20 (9)°. The compound reveals strong intra­molecular O—H⋯N and O—H⋯O hydrogen bonds, forming six- and five-membered rings, respectively. In the crystal, mol­ecules are connected by bifurcated O—H⋯(O,O) hydrogen bonds, forming chains along the b axis. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Ha, K. 2012-06-01 doi:10.1107/S1600536812023665 International Union of Crystallography en In the title solvate, C24H24N2O4·CH3NO2, the benzene ring of the 2-eth­oxy-6-methyl­phenol substituent is approximately perpendicular to the nearly planar benzimidazole ring [maximum deviation = 0.021 (2) Å], making a dihedral angle of 84.32 (7)°. The benzene ring of the 2-eth­oxy­phenol group is somewhat inclined to the benzimidazole ring plane by 28.03 (5)°. The dihedral angle between the benzene rings is 82.20 (9)°. The compound reveals strong intra­molecular O—H⋯N and O—H⋯O hydrogen bonds, forming six- and five-membered rings, respectively. In the crystal, mol­ecules are connected by bifurcated O—H⋯(O,O) hydrogen bonds, forming chains along the b axis. text/html 2-Eth­oxy-6-{[1-(3-eth­oxy-2-hy­droxy­benz­yl)-1H-benzimidazol-2-yl]meth­yl}phenol nitro­methane monosolvate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1914 med@iucr.org 1914 1600-5368 Redetermination of Mg2B25 based on single-crystal X-ray data http://scripts.iucr.org/cgi-bin/paper?wm2631 The crystal structure of Mg2B25, dimagnesium penta­eicosa­boride, was reexamined from single-crystal X-ray diffraction data. The structural model previously reported on the basis of powder X-ray diffraction data [Giunchi et al. (2006). Solid State Sci. 8, 1202–1208] has been confirmed, although a much higher precision refinement was achieved, leading to much smaller standard uncertainties on bond lengths and refined occupancy factors. Moreover, all atoms were refined with anisotropic displacement parameters. Mg2B25 crystallizes in the β-boron structure type and is isostructural with other rhombohedral compounds of the boron-rich metal boride family. Magnesium atoms are found in inter­stitial sites on special positions (two with site symmetry .m, one with .2 and one with 3m), all with partial occupancies. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Bindi, L. Figini Albisetti, A. Giunchi, G. Malpezzi, L. Masciocchi, N. 2012-06-01 doi:10.1107/S1600536812023768 International Union of Crystallography en The crystal structure of Mg2B25, dimagnesium penta­eicosa­boride, was reexamined from single-crystal X-ray diffraction data. The structural model previously reported on the basis of powder X-ray diffraction data [Giunchi et al. (2006). Solid State Sci. 8, 1202–1208] has been confirmed, although a much higher precision refinement was achieved, leading to much smaller standard uncertainties on bond lengths and refined occupancy factors. Moreover, all atoms were refined with anisotropic displacement parameters. Mg2B25 crystallizes in the β-boron structure type and is isostructural with other rhombohedral compounds of the boron-rich metal boride family. Magnesium atoms are found in inter­stitial sites on special positions (two with site symmetry .m, one with .2 and one with 3m), all with partial occupancies. text/html Redetermination of Mg2B25 based on single-crystal X-ray data text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 inorganic compounds 50 med@iucr.org 50 1600-5368 1-[(3-Nitro­phen­yl)(piperidin-1-yl)methyl]piperidine http://scripts.iucr.org/cgi-bin/paper?aa2057 In the crystal structure of the title compound, C17H25N3O2, one-dimensional chains are formed via inter­molecular C—H⋯O hydrogen bonds along the a axis. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Wang, Z.-Q. Ma, Y. 2012-06-01 doi:10.1107/S1600536812023525 International Union of Crystallography en In the crystal structure of the title compound, C17H25N3O2, one-dimensional chains are formed via inter­molecular C—H⋯O hydrogen bonds along the a axis. text/html 1-[(3-Nitro­phen­yl)(piperidin-1-yl)methyl]piperidine text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1941 med@iucr.org 1941 1600-5368 7-[(5,5-Dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)­oxy]-4-methyl-2H-chromen-2-one http://scripts.iucr.org/cgi-bin/paper?ez2291 The title compound, C15H17O6P, was obtained from a reaction of 4-methyl-7-hy­droxy­coumarin and 2-chloro-5,5-dimethyl-1,3,2-dioxaphosphinane 2-oxide. There are two mol­ecules in the asymmetric unit in which the benzopyran ring system is almost planar [r.m.s. deviation for each molecule = 0.003 Å]. In the crystal, C—H⋯O hydrogen bonds and π–π stacking inter­actions [with centroid–centroid distances of 3.743 (3) and 3.727 (3) Å] link the two mol­ecules. The dioxaphospho­rinane ring adopts a chair conformation in both asymmetric molecules. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhao, Y.-R. Hou, X.-F. Xu, Z.-H. 2012-06-01 doi:10.1107/S1600536812023513 International Union of Crystallography en The title compound, C15H17O6P, was obtained from a reaction of 4-methyl-7-hy­droxy­coumarin and 2-chloro-5,5-dimethyl-1,3,2-dioxaphosphinane 2-oxide. There are two mol­ecules in the asymmetric unit in which the benzopyran ring system is almost planar [r.m.s. deviation for each molecule = 0.003 Å]. In the crystal, C—H⋯O hydrogen bonds and π–π stacking inter­actions [with centroid–centroid distances of 3.743 (3) and 3.727 (3) Å] link the two mol­ecules. The dioxaphospho­rinane ring adopts a chair conformation in both asymmetric molecules. text/html 7-[(5,5-Dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)­oxy]-4-methyl-2H-chromen-2-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1924 med@iucr.org 1924 1600-5368 (E)-3,3,6,6-Tetra­methyl-9-(2-nitro­styr­yl)-3,4,5,6,7,9-hexa­hydro-1H-xanthene-1,8(2H)-dione http://scripts.iucr.org/cgi-bin/paper?ff2067 In the title compound, C25H27NO5, each of the cyclo­hexenone rings adopts a half-chair conformation, whereas the six-membered pyran ring adopts a flattened boat conformation, with the O and methine C atoms deviating from the plane of the other four atoms. In the crystal, weak C—H⋯O hydrogen bonds link mol­ecules into chains parallel to the c axis. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Lee, J.K. Min, S.-J. Cho, Y.S. Lee, K.S. Cha, J.H. 2012-06-01 doi:10.1107/S1600536812023495 International Union of Crystallography en In the title compound, C25H27NO5, each of the cyclo­hexenone rings adopts a half-chair conformation, whereas the six-membered pyran ring adopts a flattened boat conformation, with the O and methine C atoms deviating from the plane of the other four atoms. In the crystal, weak C—H⋯O hydrogen bonds link mol­ecules into chains parallel to the c axis. text/html (E)-3,3,6,6-Tetra­methyl-9-(2-nitro­styr­yl)-3,4,5,6,7,9-hexa­hydro-1H-xanthene-1,8(2H)-dione text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1947 med@iucr.org 1947 1600-5368 l-Alanylglycylhistamine dihydro­chloride http://scripts.iucr.org/cgi-bin/paper?fy2052 In the title compound {systematic name: 4-[2-({N-[(2S)-2-ammonio­propano­yl]glyc­yl}amino)­eth­yl]-1H-imidazol-3-ium dichloride}, C10H19N5O22+·2Cl−, the pseudo-tripeptide l-alanyl­glycyl­histamine is protonated at both the terminal amino group and the histidine N2 atom. The resulting positive charges are neutralized by two chloride anions. In the crystal, the organic cation adopts a twisted conformation about the CH2—CH2 bond of histamine and about the C—N bond in the main chain, stabilized by a short intra­molecular C—H⋯O contact. In the crystal, N+—H⋯O and N+—H⋯Cl− hydrogen bonds link the mol­ecules into infinite sheets parallel to the (100) plane. The stacking of these sheets along the a axis is supported by Namide—H⋯Cl− hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Selmeczi, K. Gizzi, P. Wenger, E. Henry, B. 2012-06-01 doi:10.1107/S1600536812023562 International Union of Crystallography en In the title compound {systematic name: 4-[2-({N-[(2S)-2-ammonio­propano­yl]glyc­yl}amino)­eth­yl]-1H-imidazol-3-ium dichloride}, C10H19N5O22+·2Cl−, the pseudo-tripeptide l-alanyl­glycyl­histamine is protonated at both the terminal amino group and the histidine N2 atom. The resulting positive charges are neutralized by two chloride anions. In the crystal, the organic cation adopts a twisted conformation about the CH2—CH2 bond of histamine and about the C—N bond in the main chain, stabilized by a short intra­molecular C—H⋯O contact. In the crystal, N+—H⋯O and N+—H⋯Cl− hydrogen bonds link the mol­ecules into infinite sheets parallel to the (100) plane. The stacking of these sheets along the a axis is supported by Namide—H⋯Cl− hydrogen bonds. text/html l-Alanylglycylhistamine dihydro­chloride text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1917 med@iucr.org 1918 1600-5368 1-[(6-Chloro­pyridin-3-yl)meth­yl]­imidazolidin-2-one http://scripts.iucr.org/cgi-bin/paper?lh5478 In the title mol­ecule, C9H10ClN3O, the dihedral angle between the pyridine ring and imidazoline ring mean plane [maximum deviation = 0.031–(3) Å] is 76.2 (1)°. In the crystal, N—H⋯O hydrogen bonds link pairs of mol­ecules to form inversion dimers. In addition, weak C—H⋯N hydrogen bonds and π–π stacking inter­actions between pyridine rings [centroid–centroid distance = 3.977 (2) Å] are observed. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Kant, R. Gupta, V.K. Kapoor, K. Shripanavar, C.S. Banerjee, K. 2012-06-01 doi:10.1107/S1600536812023537 International Union of Crystallography en In the title mol­ecule, C9H10ClN3O, the dihedral angle between the pyridine ring and imidazoline ring mean plane [maximum deviation = 0.031–(3) Å] is 76.2 (1)°. In the crystal, N—H⋯O hydrogen bonds link pairs of mol­ecules to form inversion dimers. In addition, weak C—H⋯N hydrogen bonds and π–π stacking inter­actions between pyridine rings [centroid–centroid distance = 3.977 (2) Å] are observed. text/html 1-[(6-Chloro­pyridin-3-yl)meth­yl]­imidazolidin-2-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1939 med@iucr.org 1939 1600-5368 (2,3-Di-2-pyridyl­pyrazine-κ2N2,N3)diiodidoplatinum(II) http://scripts.iucr.org/cgi-bin/paper?ng5273 The PtII ion in the title complex, [PtI2(C14H10N4)], exists in a distorted square-planar environment defined by the two pyridine N atoms of the chelating 2,3-di-2-pyridyl­pyrazine ligand and two iodide anions. The pyridine rings are inclined to the least-squares plane of the PtI2N2 unit [maximum deviation = 0.070 (3) Å] at 66.1 (2) and 65.9 (2)°; the pyrazine ring is perpendicular to this plane [dihedral angle = 89.7 (2)°]. Two inter­molecular C—H⋯I hydrogen bonds, both involving the same I atom as hydrogen-bond acceptor, generate a layer structure extending parallel to (001). Mol­ecules are stacked in columns along the a axis. Along the b axis, successive mol­ecules stack in opposite directions. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Ha, K. 2012-06-01 doi:10.1107/S1600536812023501 International Union of Crystallography en The PtII ion in the title complex, [PtI2(C14H10N4)], exists in a distorted square-planar environment defined by the two pyridine N atoms of the chelating 2,3-di-2-pyridyl­pyrazine ligand and two iodide anions. The pyridine rings are inclined to the least-squares plane of the PtI2N2 unit [maximum deviation = 0.070 (3) Å] at 66.1 (2) and 65.9 (2)°; the pyrazine ring is perpendicular to this plane [dihedral angle = 89.7 (2)°]. Two inter­molecular C—H⋯I hydrogen bonds, both involving the same I atom as hydrogen-bond acceptor, generate a layer structure extending parallel to (001). Mol­ecules are stacked in columns along the a axis. Along the b axis, successive mol­ecules stack in opposite directions. text/html (2,3-Di-2-pyridyl­pyrazine-κ2N2,N3)diiodidoplatinum(II) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 834 med@iucr.org 834 1600-5368 A triclinic polymorph of bis­(μ-di-tert-butyl­phosphanido)bis­[(di-tert-butyl­phosphane)palladium(I)] http://scripts.iucr.org/cgi-bin/paper?ng5274 A new polymorph of the title compound, [Pd2(C8H18P)2(C8H19P)2], has been found. It belongs to the triclinic P-1 space group, whereas the known form [Leoni, Sommovigo, Pasquali, Sabatino & Braga (1992), J. Organo­met. Chem. 423, 263–270] crystallizes in the monoclinic C2/c space group. The title compound features a dinuclear palladium complex with a planar central Pd2(μ-P)2 core (r.m.s. deviation = 0.003 Å). The Pd—Pd distance of 2.5988 (5) Å is within the range of a PdI—PdI bond. The mol­ecules of both polymorphs are located on a crystallographic centre of inversion. The mol­ecular conformations of the two polymorphs are essentially identical. The crystal packing patterns, on the other hand, are slightly different. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Breunig, J. Lerner, H.-W. Bolte, M. 2012-06-01 doi:10.1107/S1600536812023574 International Union of Crystallography en A new polymorph of the title compound, [Pd2(C8H18P)2(C8H19P)2], has been found. It belongs to the triclinic P-1 space group, whereas the known form [Leoni, Sommovigo, Pasquali, Sabatino & Braga (1992), J. Organo­met. Chem. 423, 263–270] crystallizes in the monoclinic C2/c space group. The title compound features a dinuclear palladium complex with a planar central Pd2(μ-P)2 core (r.m.s. deviation = 0.003 Å). The Pd—Pd distance of 2.5988 (5) Å is within the range of a PdI—PdI bond. The mol­ecules of both polymorphs are located on a crystallographic centre of inversion. The mol­ecular conformations of the two polymorphs are essentially identical. The crystal packing patterns, on the other hand, are slightly different. text/html A triclinic polymorph of bis­(μ-di-tert-butyl­phosphanido)bis­[(di-tert-butyl­phosphane)palladium(I)] text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 836 med@iucr.org 836 1600-5368 Ethyl (2E,4Z)-5-diethyl­amino-2-(phenyl­sulfon­yl)penta-2,4-dienoate http://scripts.iucr.org/cgi-bin/paper?pk2405 In the title compound, C17H23NO4S, the penta­diene group adopts a planar conformation, with an r.m.s. deviation of 0.0410 (14) Å. The phenyl ring makes a dihedral angle of 85.73 (11)° with the penta­diene group, while the penta­diene group makes dihedral angles of 11.38 (11) and 14.08 (10)°, respectively, with the amino and ester groups. In the crystal, molecules are linked via pairs of C—H⋯O inter­actions, forming inversion dimers. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Song, G.-Q. Yu, P.-P. Huang, X.-F. 2012-06-01 doi:10.1107/S1600536812023483 International Union of Crystallography en In the title compound, C17H23NO4S, the penta­diene group adopts a planar conformation, with an r.m.s. deviation of 0.0410 (14) Å. The phenyl ring makes a dihedral angle of 85.73 (11)° with the penta­diene group, while the penta­diene group makes dihedral angles of 11.38 (11) and 14.08 (10)°, respectively, with the amino and ester groups. In the crystal, molecules are linked via pairs of C—H⋯O inter­actions, forming inversion dimers. text/html Ethyl (2E,4Z)-5-diethyl­amino-2-(phenyl­sulfon­yl)penta-2,4-dienoate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1919 med@iucr.org 1919 1600-5368 1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-aminium bromide monohydrate http://scripts.iucr.org/cgi-bin/paper?su2432 In the title hydrated mol­ecular salt, C11H14N3O+·Br−·H2O, the Br− anion is split and appears as two independent half-occupied Br− anions on twofold rotation axes. The dihedral angle between the phenyl ring and the mean plane of the 2,3-dihydro-1H-pyrazole ring (r.m.s. devation = 0.014 Å) is 62.43 (7)°. In the crystal, the components are connected via O—H⋯Br and N—H⋯O hydrogen bonds to form a one-dimensional polymeric structure propagating along [001]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Yang, Y.-Y. Xu, L. Kang, T.-G. Chen, T. Wu, P. 2012-06-01 doi:10.1107/S1600536812023550 International Union of Crystallography en In the title hydrated mol­ecular salt, C11H14N3O+·Br−·H2O, the Br− anion is split and appears as two independent half-occupied Br− anions on twofold rotation axes. The dihedral angle between the phenyl ring and the mean plane of the 2,3-dihydro-1H-pyrazole ring (r.m.s. devation = 0.014 Å) is 62.43 (7)°. In the crystal, the components are connected via O—H⋯Br and N—H⋯O hydrogen bonds to form a one-dimensional polymeric structure propagating along [001]. text/html 1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-aminium bromide monohydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1964 med@iucr.org 1964 1600-5368 N-Cyclo­hexyl-2-oxo-2-phenyl­acetamide http://scripts.iucr.org/cgi-bin/paper?xu5541 In the title compound, C14H17NO2, the two carbonyl groups are oriented with respect to each other with a torsion angle of −129.9 (3)°. The cyclo­hexane ring adopts a chair conformation. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds into a chain running along the a axis. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Jia, Z.-J. Wu, J.-L. 2012-06-01 doi:10.1107/S1600536812023549 International Union of Crystallography en In the title compound, C14H17NO2, the two carbonyl groups are oriented with respect to each other with a torsion angle of −129.9 (3)°. The cyclo­hexane ring adopts a chair conformation. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds into a chain running along the a axis. text/html N-Cyclo­hexyl-2-oxo-2-phenyl­acetamide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1948 med@iucr.org 1948 1600-5368 2-(2-Hy­droxy-3-meth­oxy­phen­yl)-1H-benzimidazol-3-ium perchlorate http://scripts.iucr.org/cgi-bin/paper?hb6796 In the title mol­ecular salt, C14H13N2O2+·ClO4−, the ring systems in the cation are almost coplanar [dihedral angle = 5.53 (13)°]. Intra­molecular N—H⋯O and O—H⋯O hydrogen bonds generate S(6) and S(5) rings, respectively. In the crystal, the two H atoms involved in the intra­molecular hydrogen bonds also participate in inter­molecular links to acceptor O atoms of the perchlorate anions. A simple inter­molecular N—H⋯O bond also occurs. Together, these form a double-chain structure along [101]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Chen, C. Li, H.-X. Hou, G.-F. Li, G.-M. 2012-06-01 doi:10.1107/S1600536812023422 International Union of Crystallography en In the title mol­ecular salt, C14H13N2O2+·ClO4−, the ring systems in the cation are almost coplanar [dihedral angle = 5.53 (13)°]. Intra­molecular N—H⋯O and O—H⋯O hydrogen bonds generate S(6) and S(5) rings, respectively. In the crystal, the two H atoms involved in the intra­molecular hydrogen bonds also participate in inter­molecular links to acceptor O atoms of the perchlorate anions. A simple inter­molecular N—H⋯O bond also occurs. Together, these form a double-chain structure along [101]. text/html 2-(2-Hy­droxy-3-meth­oxy­phen­yl)-1H-benzimidazol-3-ium perchlorate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1920 med@iucr.org 1920 1600-5368 3-Meth­oxy-4-methyl-1H-1,2,4-triazol-5(4H)-one monohydrate http://scripts.iucr.org/cgi-bin/paper?hb6806 In the title hydrate, C4H7N3O2·H2O, all the non-H atoms lie on a crystallographic mirror plane. The H atoms of both methyl groups are disordered over two sets of sites. In the crystal, N—H⋯Ow and Ow—H⋯Ok (w = water and k = ketone) hydrogen bonds link the components into (010) sheets. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Gao, W. Wang, X.-L. Yang, J. Wu, X.-F. 2012-06-01 doi:10.1107/S1600536812023380 International Union of Crystallography en In the title hydrate, C4H7N3O2·H2O, all the non-H atoms lie on a crystallographic mirror plane. The H atoms of both methyl groups are disordered over two sets of sites. In the crystal, N—H⋯Ow and Ow—H⋯Ok (w = water and k = ketone) hydrogen bonds link the components into (010) sheets. text/html 3-Meth­oxy-4-methyl-1H-1,2,4-triazol-5(4H)-one monohydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1925 med@iucr.org 1925 1600-5368 2,2′-[(E,E)-cis-(Cyclo­hexane-1,4-di­yl)bis­(nitrilo­methanylyl­idene)]diphenol http://scripts.iucr.org/cgi-bin/paper?hb6813 In the title compound, C20H22N2O2, the asymmetric unit contains two independent half-mol­ecules, which are both completed by crystallographic inversion symmetry. The cyclo­hexane rings of both mol­ecules adopt chair conformations; the N atoms are in equatorial orientations in one mol­ecule and in axial orientations in the other. Both mol­ecules feature two intra­molecular O—H⋯N hydrogen bonds, which generate S(6) rings. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Mohamed, S.K. Akkurt, M. Tahir, M.N. Abdelhamid, A.A. 2012-06-01 doi:10.1107/S1600536812023367 International Union of Crystallography en In the title compound, C20H22N2O2, the asymmetric unit contains two independent half-mol­ecules, which are both completed by crystallographic inversion symmetry. The cyclo­hexane rings of both mol­ecules adopt chair conformations; the N atoms are in equatorial orientations in one mol­ecule and in axial orientations in the other. Both mol­ecules feature two intra­molecular O—H⋯N hydrogen bonds, which generate S(6) rings. text/html 2,2′-[(E,E)-cis-(Cyclo­hexane-1,4-di­yl)bis­(nitrilo­methanylyl­idene)]diphenol text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1905 med@iucr.org 1905 1600-5368 Bis[(diphenyl­phosphanylmeth­yl)diphenyl­phosphane sulfide-κ2P,S]copper(I) hexa­fluoridophosphate http://scripts.iucr.org/cgi-bin/paper?hy2551 In the title compound, [Cu(C25H22P2S)2]PF6, the CuI atom, lying on a twofold rotation axis, adopts a distorted tetra­hedral geometry. The (diphenyl­phosphanylmeth­yl)diphenyl­phos­phane sulfide ligand coordinates to the CuI atom through one S and one P atom, forming a stable five-membered chelate ring. The P atom of the PF6− anion also lies on a twofold rotation axis. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhang, J.-J. Hu, F. Duan, T.-K. Chen, Q. Zhang, Q.-F. 2012-06-01 doi:10.1107/S160053681202346X International Union of Crystallography en In the title compound, [Cu(C25H22P2S)2]PF6, the CuI atom, lying on a twofold rotation axis, adopts a distorted tetra­hedral geometry. The (diphenyl­phosphanylmeth­yl)diphenyl­phos­phane sulfide ligand coordinates to the CuI atom through one S and one P atom, forming a stable five-membered chelate ring. The P atom of the PF6− anion also lies on a twofold rotation axis. text/html Bis[(diphenyl­phosphanylmeth­yl)diphenyl­phosphane sulfide-κ2P,S]copper(I) hexa­fluoridophosphate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 841 med@iucr.org 841 1600-5368 2-Amino-5-chloro­pyridinium cis-diaqua­dioxalatochromate(III) sesquihydrate http://scripts.iucr.org/cgi-bin/paper?kp2416 In the crystal structure of the title compound, (C5H6ClN2)[Cr(C2O4)2(H2O)2]·1.5H2O, the CrIII atom adopts a distorted octa­hedral geometry being coordinated by two O atoms of two cis water mol­ecules and four O atoms from two chelating oxalate dianions. The cis-diaqua­dioxalatochromate(III) anions, 2-amino-5-chloro­pyridinium cations and uncoordinated water mol­ecules are linked into a three-dimensional supra­molecular array by O—H⋯O and N—H⋯O hydrogen-bonding inter­actions. One of the two independent lattice water molecules is situated on a twofold rotation axis. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Chérif, I. Abdelhak, J. Zid, M.F. Driss, A. 2012-06-01 doi:10.1107/S1600536812023392 International Union of Crystallography en In the crystal structure of the title compound, (C5H6ClN2)[Cr(C2O4)2(H2O)2]·1.5H2O, the CrIII atom adopts a distorted octa­hedral geometry being coordinated by two O atoms of two cis water mol­ecules and four O atoms from two chelating oxalate dianions. The cis-diaqua­dioxalatochromate(III) anions, 2-amino-5-chloro­pyridinium cations and uncoordinated water mol­ecules are linked into a three-dimensional supra­molecular array by O—H⋯O and N—H⋯O hydrogen-bonding inter­actions. One of the two independent lattice water molecules is situated on a twofold rotation axis. text/html 2-Amino-5-chloro­pyridinium cis-diaqua­dioxalatochromate(III) sesquihydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 824 med@iucr.org 825 1600-5368 2-({4-[4-(1H-Benzimidazol-2-yl)phen­yl]-1H-1,2,3-triazol-1-yl}meth­oxy)ethanol http://scripts.iucr.org/cgi-bin/paper?nc2282 In the title molecule, C18H17N5O2, the dihedral angle between the benzene plane and the benzimidazole plane is 19.8 (1)° and the angle between the benzene plane and the triazole plane is 16.7 (1)°. In the crystal, mol­ecules are connected by O—H⋯N hydrogen bonds, forming zigzag chains along the c-axis direction. The chains are connected by bifurcated N—H⋯(N,N) hydrogen bonds into layers parallel to (100). These layers are connected along the a-axis direction by weak C—H⋯O contacts, forming a three-dimensional network. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Ouahrouch, A. Taourirte, M. Lazrek, H.B. Bats, J.W. Engels, J.W. 2012-06-01 doi:10.1107/S1600536812023410 International Union of Crystallography en In the title molecule, C18H17N5O2, the dihedral angle between the benzene plane and the benzimidazole plane is 19.8 (1)° and the angle between the benzene plane and the triazole plane is 16.7 (1)°. In the crystal, mol­ecules are connected by O—H⋯N hydrogen bonds, forming zigzag chains along the c-axis direction. The chains are connected by bifurcated N—H⋯(N,N) hydrogen bonds into layers parallel to (100). These layers are connected along the a-axis direction by weak C—H⋯O contacts, forming a three-dimensional network. text/html 2-({4-[4-(1H-Benzimidazol-2-yl)phen­yl]-1H-1,2,3-triazol-1-yl}meth­oxy)ethanol text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1908 med@iucr.org 1908 1600-5368 3-O-Methyl-1-isomangostin http://scripts.iucr.org/cgi-bin/paper?rz2760 In the title xanthone derivative [systematic name: 9-hy­droxy-5,10-dimeth­oxy-2,2-dimethyl-11-(3-methyl­but-2-en-1-yl)-2,3,4,12-tetra­hydro-1,7-dioxatetra­phen-12-one], C25H28O6, the xanthone ring system is roughly planar, with an r.m.s. deviation of 0.1038 (1) Å. The chromane ring is in a half-chair conformation and the 3-methyl­but-2-enyl substituent is axially attached with an (+)-anti­clinal conformation. Two weak intra­molecular C—H⋯O inter­actions generate two S(6) ring motifs. In the crystal, mol­ecules are linked into ribbons along the c axis by O—H⋯O and weak C—H⋯O hydrogen bonds. A π–π inter­action, with a centroid–centroid distance of 3.5413 (8) Å, is also observed. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Boonnak, N. Chantrapromma, S. Fun, H.-K. 2012-06-01 doi:10.1107/S1600536812023409 International Union of Crystallography en In the title xanthone derivative [systematic name: 9-hy­droxy-5,10-dimeth­oxy-2,2-dimethyl-11-(3-methyl­but-2-en-1-yl)-2,3,4,12-tetra­hydro-1,7-dioxatetra­phen-12-one], C25H28O6, the xanthone ring system is roughly planar, with an r.m.s. deviation of 0.1038 (1) Å. The chromane ring is in a half-chair conformation and the 3-methyl­but-2-enyl substituent is axially attached with an (+)-anti­clinal conformation. Two weak intra­molecular C—H⋯O inter­actions generate two S(6) ring motifs. In the crystal, mol­ecules are linked into ribbons along the c axis by O—H⋯O and weak C—H⋯O hydrogen bonds. A π–π inter­action, with a centroid–centroid distance of 3.5413 (8) Å, is also observed. text/html 3-O-Methyl-1-isomangostin text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1950 med@iucr.org 1951 1600-5368 N-[4-(4-Chloro­benzene­sulfonamido)­phenyl­sulfon­yl]acetamide http://scripts.iucr.org/cgi-bin/paper?su2434 In the title compound, C14H13ClN2O5S2, the dihedral angles between the central benzene ring and the pendant chloro­benzene ring and the N-acetyl group are 82.35 (5) and 79.71 (6)°, respectively, and the overall conformation of the mol­ecule approximates to a U shape. Both the C—S—N—C conformations are gauche, but with opposite senses [torsion angles = −59.29 (15) and 63.68 (16)°]. An intra­molecular C—H⋯O inter­action generates an S(6) ring. In the crystal, inversion dimers linked by pairs of N—H⋯O hydrogen bonds generate R22(20) loops. A second N—H⋯O hydrogen bond links the dimers into (101) layers. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Khan, I.U. Ejaz Farid, S. Harrison, W.T.A. 2012-06-01 doi:10.1107/S1600536812023434 International Union of Crystallography en In the title compound, C14H13ClN2O5S2, the dihedral angles between the central benzene ring and the pendant chloro­benzene ring and the N-acetyl group are 82.35 (5) and 79.71 (6)°, respectively, and the overall conformation of the mol­ecule approximates to a U shape. Both the C—S—N—C conformations are gauche, but with opposite senses [torsion angles = −59.29 (15) and 63.68 (16)°]. An intra­molecular C—H⋯O inter­action generates an S(6) ring. In the crystal, inversion dimers linked by pairs of N—H⋯O hydrogen bonds generate R22(20) loops. A second N—H⋯O hydrogen bond links the dimers into (101) layers. text/html N-[4-(4-Chloro­benzene­sulfonamido)­phenyl­sulfon­yl]acetamide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1913 med@iucr.org 1913 1600-5368 Poly[diaqua­(μ5-pyridine-3,5-dicarboxyl­ato)strontium] http://scripts.iucr.org/cgi-bin/paper?wm2630 In the structure of the title compound, [Sr(C7H3NO4)(H2O)2]n, the SrII cation is eight-coordinated in form of a distorted dodeca­hedron by two water O atoms and by five O atoms and one N atom from five pyridine-3,5-dicarboxyl­ate anions. The bridging mode of the anions leads to the formation of a layered network parallel to (100). O—H⋯O hydrogen bonding between the coordinating water mol­ecules and the carboxyl­ate groups of adjacent layers consolidates the crystal packing. Weak C—H⋯O inter­actions are also observed. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Li, D. Duan, C. 2012-06-01 doi:10.1107/S1600536812023379 International Union of Crystallography en In the structure of the title compound, [Sr(C7H3NO4)(H2O)2]n, the SrII cation is eight-coordinated in form of a distorted dodeca­hedron by two water O atoms and by five O atoms and one N atom from five pyridine-3,5-dicarboxyl­ate anions. The bridging mode of the anions leads to the formation of a layered network parallel to (100). O—H⋯O hydrogen bonding between the coordinating water mol­ecules and the carboxyl­ate groups of adjacent layers consolidates the crystal packing. Weak C—H⋯O inter­actions are also observed. text/html Poly[diaqua­(μ5-pyridine-3,5-dicarboxyl­ato)strontium] text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 835 med@iucr.org 835 1600-5368 Bis(benzyl­aminium) 4,5-dichloro­benzene-1,2-dicarboxyl­ate monohydrate http://scripts.iucr.org/cgi-bin/paper?wn2476 In the structure of the title salt, 2C7H10N+·C8H2Cl2O42−·H2O, the two benzyl­aminium anions have different conformations, one being essentially planar and the other having the side chain rotated out of the benzene plane [minimum ring to side-chain C—C—C—N torsion angles = −3.6 (6) and 50.1 (5)°, respectively]. In the 4,5-dichloro­phthalate dianion, the carboxyl­ate groups make dihedral angles of 23.0 (2) and 76.5 (2)° with the benzene ring. In the crystal, aminium N—H⋯O and water O—H⋯O hydrogen-bonding associations with carboxyl­ate O-atom acceptors give a two-dimensional duplex sheet structure which extends along the (011) plane. Weak π–π inter­actions are also present between the benzene ring of the dianion and one of the cation rings [minimum ring centroid separation = 2.749 (3) Å]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Smith, G. Wermuth, U.D. 2012-06-01 doi:10.1107/S1600536812023458 International Union of Crystallography en In the structure of the title salt, 2C7H10N+·C8H2Cl2O42−·H2O, the two benzyl­aminium anions have different conformations, one being essentially planar and the other having the side chain rotated out of the benzene plane [minimum ring to side-chain C—C—C—N torsion angles = −3.6 (6) and 50.1 (5)°, respectively]. In the 4,5-dichloro­phthalate dianion, the carboxyl­ate groups make dihedral angles of 23.0 (2) and 76.5 (2)° with the benzene ring. In the crystal, aminium N—H⋯O and water O—H⋯O hydrogen-bonding associations with carboxyl­ate O-atom acceptors give a two-dimensional duplex sheet structure which extends along the (011) plane. Weak π–π inter­actions are also present between the benzene ring of the dianion and one of the cation rings [minimum ring centroid separation = 2.749 (3) Å]. text/html Bis(benzyl­aminium) 4,5-dichloro­benzene-1,2-dicarboxyl­ate monohydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1928 med@iucr.org 1928 1600-5368 Aqua­bis­[N′-(1,3-dithio­lan-2-ylidene)-2-hy­droxy­benzohydrazidato(0.5−)-κ2N′,O]sodium(I) http://scripts.iucr.org/cgi-bin/paper?bq2359 The title compound, [Na(C10H9.5N2O2S2)2(H2O)], is a mol­ecular sodium complex with N′-(1,3-dithio­lan-2-yl)-2-hy­droxy­benzohydrazide ligands with the negative charge spread evenly over both, and a water mol­ecule. The NaI ion coordination is distorted trigonal–bipyramidal, formed by two N and three O atoms, with the NaI ion lying on a twofold rotation axis. Intra­molecular N—H⋯O hydrogen bonds occur. Mol­ecules pack as discrete units and the crystal packing is stabilized by strong O—H⋯O hydrogen bonds, which give rise to chains along [010]; the chains are inter­linked by strong O—H⋯O hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Bouchameni, C. Beghidja, C. Beghidja, A. Boutebdja, M. 2012-06-01 doi:10.1107/S1600536812023239 International Union of Crystallography en The title compound, [Na(C10H9.5N2O2S2)2(H2O)], is a mol­ecular sodium complex with N′-(1,3-dithio­lan-2-yl)-2-hy­droxy­benzohydrazide ligands with the negative charge spread evenly over both, and a water mol­ecule. The NaI ion coordination is distorted trigonal–bipyramidal, formed by two N and three O atoms, with the NaI ion lying on a twofold rotation axis. Intra­molecular N—H⋯O hydrogen bonds occur. Mol­ecules pack as discrete units and the crystal packing is stabilized by strong O—H⋯O hydrogen bonds, which give rise to chains along [010]; the chains are inter­linked by strong O—H⋯O hydrogen bonds. text/html Aqua­bis­[N′-(1,3-dithio­lan-2-ylidene)-2-hy­droxy­benzohydrazidato(0.5−)-κ2N′,O]sodium(I) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 827 med@iucr.org 828 1600-5368 2-(3-Chloro-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-5-yl)-2-methyl­propane­nitrile http://scripts.iucr.org/cgi-bin/paper?bt5925 The title compound, C19H17ClN4, was obtained from the reaction of 3-chloro-5,6-diphenyl-1,2,4-triazine with isobutyronitrile in the presence of lithium diisopropyl­amide as an unexpected product of covalent addition of isobutyronitrile carbanion to the C-5 atom of the 1,2,4-triazine ring. The 2,5-dihydro-1,2,4-triazine ring is essentially planar (r.m.s. deviation = 0.0059 Å) and the 5- and 6-phenyl substituents are inclined to its mean plane with dihedral angles of 89.97 (4) and 55.52 (5)°, respectively. Intra­molecular C—H⋯N inter­actions occur. In the crystal, mol­ecules related by a c-glide plane are linked into zigzag chains along [001] by N—H⋯N hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Wolińska, E. Karczmarzyk, Z. Rykowski, A. Urbańczyk-Lipkowska, Z. Kalicki, P. 2012-06-01 doi:10.1107/S1600536812023252 International Union of Crystallography en The title compound, C19H17ClN4, was obtained from the reaction of 3-chloro-5,6-diphenyl-1,2,4-triazine with isobutyronitrile in the presence of lithium diisopropyl­amide as an unexpected product of covalent addition of isobutyronitrile carbanion to the C-5 atom of the 1,2,4-triazine ring. The 2,5-dihydro-1,2,4-triazine ring is essentially planar (r.m.s. deviation = 0.0059 Å) and the 5- and 6-phenyl substituents are inclined to its mean plane with dihedral angles of 89.97 (4) and 55.52 (5)°, respectively. Intra­molecular C—H⋯N inter­actions occur. In the crystal, mol­ecules related by a c-glide plane are linked into zigzag chains along [001] by N—H⋯N hydrogen bonds. text/html 2-(3-Chloro-5,6-diphenyl-2,5-dihydro-1,2,4-triazin-5-yl)-2-methyl­propane­nitrile text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1938 med@iucr.org 1938 1600-5368 Tetra­kis(pyridazine-κN)bis­(thio­cyanato-κN)nickel(II) pyridazine disolvate http://scripts.iucr.org/cgi-bin/paper?bt5930 The reaction of nickel(II) thio­cyanate with an excess of pyridazine leads to single crystals of the title compound, [Ni(NCS)2(C4H4N2)4]·2C4H4N2. The NiII cations are coordinated by two terminal N-bonded thio­cyanate anions (trans) and four pyridazine ligands in a slightly distorted octa­hedral geometry. The discrete complexes are arranged into layers parallel to the ab plane which are separated by additional non-coordinated pyridazine ligands. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Wöhlert, S. Wriedt, M. Jess, I. Näther, C. 2012-06-01 doi:10.1107/S1600536812023306 International Union of Crystallography en The reaction of nickel(II) thio­cyanate with an excess of pyridazine leads to single crystals of the title compound, [Ni(NCS)2(C4H4N2)4]·2C4H4N2. The NiII cations are coordinated by two terminal N-bonded thio­cyanate anions (trans) and four pyridazine ligands in a slightly distorted octa­hedral geometry. The discrete complexes are arranged into layers parallel to the ab plane which are separated by additional non-coordinated pyridazine ligands. text/html Tetra­kis(pyridazine-κN)bis­(thio­cyanato-κN)nickel(II) pyridazine disolvate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 793 med@iucr.org 793 1600-5368 2,4-Dibromo-2,3-dihydro-1H-inden-1-yl acetate http://scripts.iucr.org/cgi-bin/paper?fj2559 In the title compound, C11H10Br2O2, the cyclo­pentene ring fused to the benzene ring adopts an envelope conformation, with the C atom attached to the Br atom as the flap. The crystal structure does not exhibit any classical hydrogen bonds. The mol­ecular packing is stabilized by van der Waals forces and π–π stacking inter­actions with a centroid–centroid distance of 3.811 (4) Å. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Çelik, Í. Akkurt, M. Yilmaz, M. Tutar, A. Erenler, R. Kazak, C. 2012-06-01 doi:10.1107/S1600536812023173 International Union of Crystallography en In the title compound, C11H10Br2O2, the cyclo­pentene ring fused to the benzene ring adopts an envelope conformation, with the C atom attached to the Br atom as the flap. The crystal structure does not exhibit any classical hydrogen bonds. The mol­ecular packing is stabilized by van der Waals forces and π–π stacking inter­actions with a centroid–centroid distance of 3.811 (4) Å. text/html 2,4-Dibromo-2,3-dihydro-1H-inden-1-yl acetate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1884 med@iucr.org 1884 1600-5368 8-Bromo-3-(cyclo­propanylcarbon­yl)-5-methyl­indolizine-1-carbonitrile http://scripts.iucr.org/cgi-bin/paper?fj2561 The asymmetric unit of the title compound, C14H11BrN2O, contains three independent mol­ecules with very similar geometries. The dihedral angles between the side chain of the cyclo­propyl plane and the five-membered ring to which it is attached are 55.0 (2), 58.1 (2) and 60.2 (3)° for the three mol­ecules. Each mol­ecule forms an intra­molecular C—H⋯O hydrogen bond. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Fan, D. Tang, F. Wang, W. 2012-06-01 doi:10.1107/S1600536812023161 International Union of Crystallography en The asymmetric unit of the title compound, C14H11BrN2O, contains three independent mol­ecules with very similar geometries. The dihedral angles between the side chain of the cyclo­propyl plane and the five-membered ring to which it is attached are 55.0 (2), 58.1 (2) and 60.2 (3)° for the three mol­ecules. Each mol­ecule forms an intra­molecular C—H⋯O hydrogen bond. text/html 8-Bromo-3-(cyclo­propanylcarbon­yl)-5-methyl­indolizine-1-carbonitrile text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1897 med@iucr.org 1897 1600-5368 Poly[bis­(μ6-benzene-1,3,5-tricarboxyl­ato-κ7O1,O1′:O1′:O3:O3′:O5:O5′)tetra­kis­(dimethyl­formamide-κO)trimagnesium(II)] http://scripts.iucr.org/cgi-bin/paper?hb6785 The asymmetric unit of the polymeric title compound, [Mg3(C9H3O6)2(C3H7NO)4]n, contains three MgII ions bridged by carboxyl­ate O atoms from two fully deprotonated benzene-1,3,5-tricarboxyl­ate (BTC) trianions and four metal-coordinated dimethyl­formamide (DMF) mol­ecules. One MgII ion is octa­hedrally coordinated by six carboxyl­ate O atoms. The other two cations are each octa­hedrally coordinated by four carboxyl­ate O atoms and two O atoms donated by two DMF mol­ecules: in one, the DMF mol­ecules are cis and in the other they are trans. The three MgII octa­hedra form clusters, which are bridged by the BTC trianions, generating a three-dimensional structure. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Łuczyńska-Szymczak, K. Starosta, W. Leciejewicz, J. 2012-06-01 doi:10.1107/S1600536812023240 International Union of Crystallography en The asymmetric unit of the polymeric title compound, [Mg3(C9H3O6)2(C3H7NO)4]n, contains three MgII ions bridged by carboxyl­ate O atoms from two fully deprotonated benzene-1,3,5-tricarboxyl­ate (BTC) trianions and four metal-coordinated dimethyl­formamide (DMF) mol­ecules. One MgII ion is octa­hedrally coordinated by six carboxyl­ate O atoms. The other two cations are each octa­hedrally coordinated by four carboxyl­ate O atoms and two O atoms donated by two DMF mol­ecules: in one, the DMF mol­ecules are cis and in the other they are trans. The three MgII octa­hedra form clusters, which are bridged by the BTC trianions, generating a three-dimensional structure. text/html Poly[bis­(μ6-benzene-1,3,5-tricarboxyl­ato-κ7O1,O1′:O1′:O3:O3′:O5:O5′)tetra­kis­(dimethyl­formamide-κO)trimagnesium(II)] text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 852 med@iucr.org 853 1600-5368 [μ-Bis(di-o-tolyl­phosphan­yl)methane-1:2κ2P:P′]nona­carbonyl-1κ3C,2κ3C,3κ3C-(triphenyl phosphite-3κP)-triangulo-triruthenium(0) chloro­form disolvate http://scripts.iucr.org/cgi-bin/paper?hb6801 In the title solvated triangulo-triruthenium compound, [Ru3(C18H15O3P)(C29H30P2)(CO)9]·2CHCl3, the bis­(di-o-tolyl­phosphan­yl)methane (dtpm) ligand bridges one of the Ru—Ru bonds and the monodentate phosphine ligand bonds to the third Ru atom. All the P atoms are equatorial with respect to the Ru3 triangle: each Ru atom also bears one equatorial and two axial terminal carbonyl ligands. The dihedral angles between the two benzene rings are 75.92 (10) and 78.95 (10)° for the two diphenyl­phosphanyl groups of the dtpm ligand. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into chains along [010]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Shawkataly, O. bin Khan, I.A. Sirat, S.S. Quah, C.K. Fun, H.-K. 2012-06-01 doi:10.1107/S1600536812023227 International Union of Crystallography en In the title solvated triangulo-triruthenium compound, [Ru3(C18H15O3P)(C29H30P2)(CO)9]·2CHCl3, the bis­(di-o-tolyl­phosphan­yl)methane (dtpm) ligand bridges one of the Ru—Ru bonds and the monodentate phosphine ligand bonds to the third Ru atom. All the P atoms are equatorial with respect to the Ru3 triangle: each Ru atom also bears one equatorial and two axial terminal carbonyl ligands. The dihedral angles between the two benzene rings are 75.92 (10) and 78.95 (10)° for the two diphenyl­phosphanyl groups of the dtpm ligand. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into chains along [010]. text/html [μ-Bis(di-o-tolyl­phosphan­yl)methane-1:2κ2P:P′]nona­carbonyl-1κ3C,2κ3C,3κ3C-(triphenyl phosphite-3κP)-triangulo-triruthenium(0) chloro­form disolvate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 812 med@iucr.org 813 1600-5368 (2E)-3-(4-Cyano­phen­yl)-1-(4,4′′-difluoro-5′-meth­oxy-1,1′:3′,1′′-terphenyl-4′-yl)prop-2-en-1-one http://scripts.iucr.org/cgi-bin/paper?hb6802 In the title compound, C29H19F2NO2, the central benzene ring forms a dihedral angle of 56.92 (12)° with the cyano­benzene ring and dihedral angles of 40.91 (12) and 44.76 (12)° with the two fluoro­benzene rings. In the crystal, C—H⋯O and C—H⋯F hydrogen bonds link the mol­ecules into sheets lying parallel to the ab plane. The crystal packing also features C—H⋯π inter­actions involving the central benzene ring. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Fun, H.-K. Loh, W.-S. Samshuddin, S. Narayana, B. Sarojini, B.K. 2012-06-01 doi:10.1107/S1600536812023124 International Union of Crystallography en In the title compound, C29H19F2NO2, the central benzene ring forms a dihedral angle of 56.92 (12)° with the cyano­benzene ring and dihedral angles of 40.91 (12) and 44.76 (12)° with the two fluoro­benzene rings. In the crystal, C—H⋯O and C—H⋯F hydrogen bonds link the mol­ecules into sheets lying parallel to the ab plane. The crystal packing also features C—H⋯π inter­actions involving the central benzene ring. text/html (2E)-3-(4-Cyano­phen­yl)-1-(4,4′′-difluoro-5′-meth­oxy-1,1′:3′,1′′-terphenyl-4′-yl)prop-2-en-1-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1877 med@iucr.org 1878 1600-5368 1-[2-(4-Chloro­phen­yl)-5-phenyl-2,3-dihydro-1,3,4-oxadiazol-3-yl]ethanone http://scripts.iucr.org/cgi-bin/paper?hb6803 In the title compound, C16H14ClN3O2, the 2,3-dihydro-1,3,4-oxadiazole ring [maximum deviation = 0.030 (1) Å] and the pyridine ring [maximum deviation = 0.012 (1) Å] are inclined slightly to one another, making a dihedral angle of 11.91 (5)°. The chloro-substituted phenyl ring is almost perpendicular to the 2,3-dihydro-1,3,4-oxadiazole and pyridine rings at dihedral angles of 86.86 (5) and 75.26 (5)°, respectively. In the crystal, π–π [centroid–centroid distance = 3.7311 (6) Å] and C—H⋯π inter­actions are observed. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Fun, H.-K. Arshad, S. Shyma, P.C. Kalluraya, B. Arulmoli, T. 2012-06-01 doi:10.1107/S1600536812023100 International Union of Crystallography en In the title compound, C16H14ClN3O2, the 2,3-dihydro-1,3,4-oxadiazole ring [maximum deviation = 0.030 (1) Å] and the pyridine ring [maximum deviation = 0.012 (1) Å] are inclined slightly to one another, making a dihedral angle of 11.91 (5)°. The chloro-substituted phenyl ring is almost perpendicular to the 2,3-dihydro-1,3,4-oxadiazole and pyridine rings at dihedral angles of 86.86 (5) and 75.26 (5)°, respectively. In the crystal, π–π [centroid–centroid distance = 3.7311 (6) Å] and C—H⋯π inter­actions are observed. text/html 1-[2-(4-Chloro­phen­yl)-5-phenyl-2,3-dihydro-1,3,4-oxadiazol-3-yl]ethanone text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1901 med@iucr.org 1901 1600-5368 N′-(3,4-Dichloro­benzyl­idene)-5-methyl-1-(4-nitro­phen­yl)-1H-1,2,3-triazole-4-carbohydrazide http://scripts.iucr.org/cgi-bin/paper?hb6804 In the title compound, C17H12Cl2N6O3, the 1H-1,2,3-triazole ring [maximum deviation = 0.003 (1) Å] forms dihedral angles of 34.08 (6) and 28.38 (6)°, respectively, with the nitro- and dichloro-substituted benzene rings. The dihedral angle between the benzene rings is 6.68 (5)°. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into chains running parallel to the a axis. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Fun, H.-K. Arshad, S. Nithinchandra Kalluraya, B. Vidyashree, J.H.S. 2012-06-01 doi:10.1107/S1600536812023112 International Union of Crystallography en In the title compound, C17H12Cl2N6O3, the 1H-1,2,3-triazole ring [maximum deviation = 0.003 (1) Å] forms dihedral angles of 34.08 (6) and 28.38 (6)°, respectively, with the nitro- and dichloro-substituted benzene rings. The dihedral angle between the benzene rings is 6.68 (5)°. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into chains running parallel to the a axis. text/html N′-(3,4-Dichloro­benzyl­idene)-5-methyl-1-(4-nitro­phen­yl)-1H-1,2,3-triazole-4-carbohydrazide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1902 med@iucr.org 1902 1600-5368 2,6-Dibromo-4-chloro­aniline http://scripts.iucr.org/cgi-bin/paper?hb6810 The title compound, C6H4Br2ClN, is almost planar (r.m.s. deviation = 0.024 Å) and two intra­molecular N—H⋯Br hydrogen bonds generate S(5) rings. In the crystal, N—H⋯Br hydrogen bonds link the mol­ecules into chains propagating in [010]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Ali, U.S. Siddiqui, W.A. Ashraf, A. Tahir, M.N. 2012-06-01 doi:10.1107/S1600536812023331 International Union of Crystallography en The title compound, C6H4Br2ClN, is almost planar (r.m.s. deviation = 0.024 Å) and two intra­molecular N—H⋯Br hydrogen bonds generate S(5) rings. In the crystal, N—H⋯Br hydrogen bonds link the mol­ecules into chains propagating in [010]. text/html 2,6-Dibromo-4-chloro­aniline text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1904 med@iucr.org 1904 1600-5368 Tris(3-chloro­pentane-2,4-dionato-κ2O,O′)aluminium http://scripts.iucr.org/cgi-bin/paper?im2374 In the title compound, [Al(C5H6ClO2)3], the AlIII cation is situated on a twofold rotation axis and is coordinated by six O atoms from three 3-chloro­pentane-2,4-dionate ligands in an octa­hedral environment. Al—O bond lengths are in the range 1.8741 (14)–1.8772 (14) Å. In the crystal, mol­ecules are linked via C—H⋯Cl contacts. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Perdih, F. 2012-06-01 doi:10.1107/S1600536812023203 International Union of Crystallography en In the title compound, [Al(C5H6ClO2)3], the AlIII cation is situated on a twofold rotation axis and is coordinated by six O atoms from three 3-chloro­pentane-2,4-dionate ligands in an octa­hedral environment. Al—O bond lengths are in the range 1.8741 (14)–1.8772 (14) Å. In the crystal, mol­ecules are linked via C—H⋯Cl contacts. text/html Tris(3-chloro­pentane-2,4-dionato-κ2O,O′)aluminium text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 806 med@iucr.org 806 1600-5368 Tris(3-chloro­pentane-2,4-dionato-κ2O,O′)iron(III) http://scripts.iucr.org/cgi-bin/paper?im2375 In the title compound, [Fe(C5H6ClO2)3], the FeIII cation is situated on a twofold rotation axis and is coordinated by six O atoms from three 3-chloro­pentane-2,4-dionate ligands in a slightly distorted octa­hedral environment. Fe—O bond lengths are in the range 1.9818 (18)–1.9957 (18) Å. The trans O—Fe—O angles are 169.06 (13) and 171.54 (8)°, whereas the corresponding cis angles are in the range 84.81 (10)–100.68 (12)°. In the crystal, mol­ecules are linked via C—H⋯Cl inter­actions. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Perdih, F. 2012-06-01 doi:10.1107/S1600536812023215 International Union of Crystallography en In the title compound, [Fe(C5H6ClO2)3], the FeIII cation is situated on a twofold rotation axis and is coordinated by six O atoms from three 3-chloro­pentane-2,4-dionate ligands in a slightly distorted octa­hedral environment. Fe—O bond lengths are in the range 1.9818 (18)–1.9957 (18) Å. The trans O—Fe—O angles are 169.06 (13) and 171.54 (8)°, whereas the corresponding cis angles are in the range 84.81 (10)–100.68 (12)°. In the crystal, mol­ecules are linked via C—H⋯Cl inter­actions. text/html Tris(3-chloro­pentane-2,4-dionato-κ2O,O′)iron(III) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 807 med@iucr.org 807 1600-5368 N,N,N′,N′-Tetra­methyl-N′′,N′′-dipropyl­guanidinium chloride–(2Z)-2,3-diamino­but-2-enedinitrile (1/1) http://scripts.iucr.org/cgi-bin/paper?kp2418 In the crystal structure of the title compound, C11H26N3+·Cl−·C4H4N4, the (2Z)-2,3-diamino­but-2-ene-dinitrile (Z-DAMN) mol­ecules are connected with the chloride ions via N—H⋯Cl hydrogen bonds, forming ribbons running along the a axis. The guanidinium ions are located in between the ribbons formed by Z-DAMN mol­ecules and chloride ions. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Tiritiris, I. Kantlehner, W. 2012-06-01 doi:10.1107/S1600536812023264 International Union of Crystallography en In the crystal structure of the title compound, C11H26N3+·Cl−·C4H4N4, the (2Z)-2,3-diamino­but-2-ene-dinitrile (Z-DAMN) mol­ecules are connected with the chloride ions via N—H⋯Cl hydrogen bonds, forming ribbons running along the a axis. The guanidinium ions are located in between the ribbons formed by Z-DAMN mol­ecules and chloride ions. text/html N,N,N′,N′-Tetra­methyl-N′′,N′′-dipropyl­guanidinium chloride–(2Z)-2,3-diamino­but-2-enedinitrile (1/1) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1944 med@iucr.org 1944 1600-5368 Bis[trans-dichloridobis(propane-1,3-diamine-κ2N,N′)chromium(III)] tetra­chloridozincate determined using synchrotron radiation http://scripts.iucr.org/cgi-bin/paper?nk2158 In the title compound, [CrCl2(C3H10N2)2]2[ZnCl4], the CrIII atom is coordinated by four N atoms of propane-1,3-diamine (tn) and two Cl atoms in a trans arrangement, displaying a distorted octa­hedral geometry with crystallographic inversion symmetry; the Zn atom in the [ZnCl4]2− anion lies on a -4 axis. The orientations of the two six-membered chelate rings in the complex cation are in an anti chair–chair conformation with respect to each other. The Cr—N bond lengths are 2.087 (6) and 2.097 (6) Å. The Cr—Cl and Zn—Cl bond lengths are 2.3151 (16) and 2.3255 (13) Å, respectively. Weak inter­molecular hydrogen bonds involving the tn NH2 groups as donors and chloride ligands of the anion and cation as acceptors are observed. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Moon, D. Subhan, M.A. Choi, J.-H. 2012-06-01 doi:10.1107/S1600536812023355 International Union of Crystallography en In the title compound, [CrCl2(C3H10N2)2]2[ZnCl4], the CrIII atom is coordinated by four N atoms of propane-1,3-diamine (tn) and two Cl atoms in a trans arrangement, displaying a distorted octa­hedral geometry with crystallographic inversion symmetry; the Zn atom in the [ZnCl4]2− anion lies on a -4 axis. The orientations of the two six-membered chelate rings in the complex cation are in an anti chair–chair conformation with respect to each other. The Cr—N bond lengths are 2.087 (6) and 2.097 (6) Å. The Cr—Cl and Zn—Cl bond lengths are 2.3151 (16) and 2.3255 (13) Å, respectively. Weak inter­molecular hydrogen bonds involving the tn NH2 groups as donors and chloride ligands of the anion and cation as acceptors are observed. text/html Bis[trans-dichloridobis(propane-1,3-diamine-κ2N,N′)chromium(III)] tetra­chloridozincate determined using synchrotron radiation text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 832 med@iucr.org 832 1600-5368 N-(4-Methyl­phenyl­sulfon­yl)succinamic acid http://scripts.iucr.org/cgi-bin/paper?rz2761 In the crystal structure of the title compound, C11H13NO5S, the amide C=O and the carboxyl C=O groups of the acid segment orient themselves away from each other. The dihedral angle between the benzene ring and the amide group is 69.0 (2)°. In the crystal, N—H⋯O and O—H⋯O hydrogen bonds link the mol­ecules into layers parallel to the bc plane. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Purandara, H. Foro, S. Gowda, B.T. 2012-06-01 doi:10.1107/S1600536812023276 International Union of Crystallography en In the crystal structure of the title compound, C11H13NO5S, the amide C=O and the carboxyl C=O groups of the acid segment orient themselves away from each other. The dihedral angle between the benzene ring and the amide group is 69.0 (2)°. In the crystal, N—H⋯O and O—H⋯O hydrogen bonds link the mol­ecules into layers parallel to the bc plane. text/html N-(4-Methyl­phenyl­sulfon­yl)succinamic acid text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1885 med@iucr.org 1885 1600-5368 2-Anilino-3-(2-hy­droxy­prop­yl)-4-methyl-1,3-thia­zol-3-ium chloride http://scripts.iucr.org/cgi-bin/paper?su2431 In the title compound, C13H17N2OS+·Cl−, the thia­zolium ring mean plane makes a dihedral angle of 55.46 (9)° with the benzene ring. In the propanol group, the N—C—C—C and N—C—C—O torsion angles are 172.58 (15) and 52.9 (2)°, respectively, and the S—C—C—C torsion angle is 178.99 (18)°. In the crystal, mol­ecules are linked by O—H⋯Cl and N—H⋯Cl hydrogen bonds, forming zigzag chains along [001]. There is also a C—H⋯Cl inter­action present. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Mohamed, S.K. Akkurt, M. Tahir, M.N. Abdelhamid, A.A. Khalilov, A.N. 2012-06-01 doi:10.1107/S1600536812023197 International Union of Crystallography en In the title compound, C13H17N2OS+·Cl−, the thia­zolium ring mean plane makes a dihedral angle of 55.46 (9)° with the benzene ring. In the propanol group, the N—C—C—C and N—C—C—O torsion angles are 172.58 (15) and 52.9 (2)°, respectively, and the S—C—C—C torsion angle is 178.99 (18)°. In the crystal, mol­ecules are linked by O—H⋯Cl and N—H⋯Cl hydrogen bonds, forming zigzag chains along [001]. There is also a C—H⋯Cl inter­action present. text/html 2-Anilino-3-(2-hy­droxy­prop­yl)-4-methyl-1,3-thia­zol-3-ium chloride text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1881 med@iucr.org 1882 1600-5368 Dibromido{N′-[1-(pyridin-2-yl)ethyl­idene]picolinohydrazide-κ2N′,O}cadmium http://scripts.iucr.org/cgi-bin/paper?vm2176 The title compound, [CdBr2(C13H12N4O)], was obtained from the reaction of Cd(NO3)2·4H2O with meth­yl(pyridin-2-yl)methanone picolinoylhydrazone and sodium bromide. The Cd2+ cation is ligated by one O atom and two N atoms of the tridentate ligand and two bromide anions, forming a Br2CdN2O polyhedron with a distorted trigonal–bipyramidal coordination geometry. In the crystal, non-classical C—H⋯Br hydrogen bonds are observed. In addition, π–π stacking inter­actions [centroid–centroid distance = 3.7455 (19) Å] contribute to the stabilization of the crystal structure. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Akkurt, M. Khandar, A.A. Tahir, M.N. Yazdi, S.A.H. Afkhami, F.A. 2012-06-01 doi:10.1107/S1600536812023185 International Union of Crystallography en The title compound, [CdBr2(C13H12N4O)], was obtained from the reaction of Cd(NO3)2·4H2O with meth­yl(pyridin-2-yl)methanone picolinoylhydrazone and sodium bromide. The Cd2+ cation is ligated by one O atom and two N atoms of the tridentate ligand and two bromide anions, forming a Br2CdN2O polyhedron with a distorted trigonal–bipyramidal coordination geometry. In the crystal, non-classical C—H⋯Br hydrogen bonds are observed. In addition, π–π stacking inter­actions [centroid–centroid distance = 3.7455 (19) Å] contribute to the stabilization of the crystal structure. text/html Dibromido{N′-[1-(pyridin-2-yl)ethyl­idene]picolinohydrazide-κ2N′,O}cadmium text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 842 med@iucr.org 842 1600-5368 catena-Poly[[bis­(nitrato-κO)cadmium]bis­[μ-1,3-bis­[(1H-1,2,4-triazol-1-yl)meth­yl]benzene-κ2N4:N4′]] http://scripts.iucr.org/cgi-bin/paper?vn2040 In the title compound, [Cd(NO3)2(C12H12N6)2]n, the CdII cation is located on an inversion center and is six-coordinated by four N atoms from four 1,3-bis­[(1H-1,2,4-triazol-1-yl)meth­yl]benzene (L) ligands and two O atoms from two nitrate anions in a slightly distorted octa­hedral geometry. The ligands link different CdII ions into a ribbon-like structure along [001]. Two O atoms of the nitrate anion are disordered over two sets of sites with site occupancies of 0.575 (8) and 0.425 (8). http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhang, H.-K. Wang, X. Wang, S. Wang, X.-D. 2012-06-01 doi:10.1107/S1600536812023288 International Union of Crystallography en In the title compound, [Cd(NO3)2(C12H12N6)2]n, the CdII cation is located on an inversion center and is six-coordinated by four N atoms from four 1,3-bis­[(1H-1,2,4-triazol-1-yl)meth­yl]benzene (L) ligands and two O atoms from two nitrate anions in a slightly distorted octa­hedral geometry. The ligands link different CdII ions into a ribbon-like structure along [001]. Two O atoms of the nitrate anion are disordered over two sets of sites with site occupancies of 0.575 (8) and 0.425 (8). text/html catena-Poly[[bis­(nitrato-κO)cadmium]bis­[μ-1,3-bis­[(1H-1,2,4-triazol-1-yl)meth­yl]benzene-κ2N4:N4′]] text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 856 med@iucr.org 856 1600-5368 3,4,7,8-Tetra­methyl-1,10-phenanthrolin-1-ium nitrate monohydrate http://scripts.iucr.org/cgi-bin/paper?xu5537 In the crystal of the title compound, C16H17N2+·NO3−·H2O, the tetra­methyl-1,10-phenanthrolinium cations, nitrate anions and lattice water mol­ecules are all located on a mirror plane with the methyl H atoms of the cation equally disordered over two sites about the mirror plane. The cation, anion and water mol­ecule are linked by O—H⋯O and N—H⋯O hydrogen bonds into a sheet parallel to the bc plane. π–π stacking between phenanthroline ring systems is observed in the crystal structure, the centroid–centroid distance being 3.4745 (6) Å. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhang, K.-J. Zhang, Y.-F. 2012-06-01 doi:10.1107/S1600536812023318 International Union of Crystallography en In the crystal of the title compound, C16H17N2+·NO3−·H2O, the tetra­methyl-1,10-phenanthrolinium cations, nitrate anions and lattice water mol­ecules are all located on a mirror plane with the methyl H atoms of the cation equally disordered over two sites about the mirror plane. The cation, anion and water mol­ecule are linked by O—H⋯O and N—H⋯O hydrogen bonds into a sheet parallel to the bc plane. π–π stacking between phenanthroline ring systems is observed in the crystal structure, the centroid–centroid distance being 3.4745 (6) Å. text/html 3,4,7,8-Tetra­methyl-1,10-phenanthrolin-1-ium nitrate monohydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1931 med@iucr.org 1932 1600-5368 Tris(1H-benzimidazol-3-ium-2-ylmeth­yl)amine tris­(2,4,6-trinitro­phenolate) acetonitrile disolvate http://scripts.iucr.org/cgi-bin/paper?xu5538 In the cation of the title salt, C24H24N73+·3C6H2N3O7−·2C2H3N, the three benzimidazolium ring systems are oriented to each other at dihedral angles of 10.42 (7), 23.98 (7) and 22.17 (7)°. In the crystal, the cation links to the adjacent picrate anions via N—H⋯O hydrogen bonds; one of independent acetonitrile solvent mol­ecules is also linked to the cation via an N—H⋯N hydrogen bond. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Bai, Y. Yuan, J.-K. Wang, H. Pan, G.-L. Wu, H.-L. 2012-06-01 doi:10.1107/S160053681202329X International Union of Crystallography en In the cation of the title salt, C24H24N73+·3C6H2N3O7−·2C2H3N, the three benzimidazolium ring systems are oriented to each other at dihedral angles of 10.42 (7), 23.98 (7) and 22.17 (7)°. In the crystal, the cation links to the adjacent picrate anions via N—H⋯O hydrogen bonds; one of independent acetonitrile solvent mol­ecules is also linked to the cation via an N—H⋯N hydrogen bond. text/html Tris(1H-benzimidazol-3-ium-2-ylmeth­yl)amine tris­(2,4,6-trinitro­phenolate) acetonitrile disolvate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1922 med@iucr.org 1922 1600-5368 1H-Pyrazol-2-ium hydrogen oxalate http://scripts.iucr.org/cgi-bin/paper?zs2209 In the title compound, C3H5N2+·C2HO4−, the anions form centrosymmetric dimers through cyclic O—H⋯O hydrogen-bonding associations [graph set R22(10)]. These dimers are then linked through a cyclic R42(10) N—H⋯O hydrogen-bonding association involving two cations and the carboxyl O-atom acceptors of separate anions, giving chain structures extending across the (111) plane. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Yu, C.-H. Zhu, R.-Q. 2012-06-01 doi:10.1107/S1600536812023136 International Union of Crystallography en In the title compound, C3H5N2+·C2HO4−, the anions form centrosymmetric dimers through cyclic O—H⋯O hydrogen-bonding associations [graph set R22(10)]. These dimers are then linked through a cyclic R42(10) N—H⋯O hydrogen-bonding association involving two cations and the carboxyl O-atom acceptors of separate anions, giving chain structures extending across the (111) plane. text/html 1H-Pyrazol-2-ium hydrogen oxalate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1911 med@iucr.org 1911 1600-5368 Tris(2-{[2-(4-meth­oxy­phen­yl)eth­yl]imino­meth­yl}phenolato-κ2N,O1)cobalt(III) http://scripts.iucr.org/cgi-bin/paper?bq2360 In the title compound, [Co(C16H16NO2)3], the CoIII atom is six-coordinated in an irregular octa­hedral geometry by three N,O-chelating 2-{[2-(4-meth­oxy­phen­yl)eth­yl]imino­meth­yl}phenolate groups. One of the three meth­oxy group is disordered over two sets of sites with an occupancy ratio of 0.768 (5):0.232 (5). The crystal packing can be described by alternating zigzag layers of organic ligands and CoN3O3 octa­hedra along the c axis. There are no classical hydrogen bonds in the structure, but C—H⋯π inter­actions occur. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Ourari, A. Ouennoughi, Y. Bouacida, S. 2012-06-01 doi:10.1107/S1600536812023033 International Union of Crystallography en In the title compound, [Co(C16H16NO2)3], the CoIII atom is six-coordinated in an irregular octa­hedral geometry by three N,O-chelating 2-{[2-(4-meth­oxy­phen­yl)eth­yl]imino­meth­yl}phenolate groups. One of the three meth­oxy group is disordered over two sets of sites with an occupancy ratio of 0.768 (5):0.232 (5). The crystal packing can be described by alternating zigzag layers of organic ligands and CoN3O3 octa­hedra along the c axis. There are no classical hydrogen bonds in the structure, but C—H⋯π inter­actions occur. text/html Tris(2-{[2-(4-meth­oxy­phen­yl)eth­yl]imino­meth­yl}phenolato-κ2N,O1)cobalt(III) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 803 med@iucr.org 804 1600-5368 Hexa­kis­(dimethyl­formamide-κO)manganese(II) (dimethyl­formamide-κO)pentakis(­thio­cyanato­-κN)chromate(III) http://scripts.iucr.org/cgi-bin/paper?ff2065 The title compound, [Mn(C3H7NO)6][Cr(NCS)5(C3H7NO)], was obtained unintentionally as a product of an attempted synthesis of heterometallic complexes based on Reineckes anion using manganese powder, Reineckes salt and 1-(2-hy­droxy­eth­yl)tetra­zole as starting materials. The crystal structure of the complex consists of an [Mn(dmf)6]2+ cation and a [Cr(NCS)5(dmf)]2− anion (dmf = dimethyl­formamide). The MnII and CrIII atoms show a slightly distorted octa­hedral MnO6 and CrN5O coordination geometries with adjacent angles in the range 85.29 (13)–95.96 (14)°. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Semenaka, V.V. Nesterova, O.V. Kokozay, V.N. Omelchenko, I.V. Shishkin, O.V. 2012-06-01 doi:10.1107/S1600536812023069 International Union of Crystallography en The title compound, [Mn(C3H7NO)6][Cr(NCS)5(C3H7NO)], was obtained unintentionally as a product of an attempted synthesis of heterometallic complexes based on Reineckes anion using manganese powder, Reineckes salt and 1-(2-hy­droxy­eth­yl)tetra­zole as starting materials. The crystal structure of the complex consists of an [Mn(dmf)6]2+ cation and a [Cr(NCS)5(dmf)]2− anion (dmf = dimethyl­formamide). The MnII and CrIII atoms show a slightly distorted octa­hedral MnO6 and CrN5O coordination geometries with adjacent angles in the range 85.29 (13)–95.96 (14)°. text/html Hexa­kis­(dimethyl­formamide-κO)manganese(II) (dimethyl­formamide-κO)pentakis(­thio­cyanato­-κN)chromate(III) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 823 med@iucr.org 823 1600-5368 Di-μ-acetato-κ4O:O-bis­({2-[(piperidin-2-ylmeth­yl)imino­meth­yl]phenolato-κ3N,N′,O}copper(II)) monohydrate http://scripts.iucr.org/cgi-bin/paper?gw2117 In the binuclear centrosymmetric title compound, [Cu2(C13H17N2O)2(C2H3O2)2]·H2O, the CuII atom is coordin­ated by two N atoms and one O atom from the Schiff base ligand and an acetate O atom in a distorted suare-planar geometry. The water O atom is invoved in three different hydrogen-bonding interactions, as donor to the acetate O atom and to the the ligand O atom and as acceptor to a ligand N atom. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Wang, X. 2012-06-01 doi:10.1107/S1600536812023070 International Union of Crystallography en In the binuclear centrosymmetric title compound, [Cu2(C13H17N2O)2(C2H3O2)2]·H2O, the CuII atom is coordin­ated by two N atoms and one O atom from the Schiff base ligand and an acetate O atom in a distorted suare-planar geometry. The water O atom is invoved in three different hydrogen-bonding interactions, as donor to the acetate O atom and to the the ligand O atom and as acceptor to a ligand N atom. text/html Di-μ-acetato-κ4O:O-bis­({2-[(piperidin-2-ylmeth­yl)imino­meth­yl]phenolato-κ3N,N′,O}copper(II)) monohydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 833 med@iucr.org 833 1600-5368 Benzyl­triethyl­ammonium tetra­chlorido­ferrate(III) http://scripts.iucr.org/cgi-bin/paper?hb6797 In the title mol­ecular salt, (C13H22N)[FeCl4], three of the chloride ions of the tetra­hedral FeIII-containing anion are disordered over two orientations in a 0.656 (11):0.344 (11) ratio. In the crystal, there are no identifiable directional inter­actions between cations and anions except for Coulombic forces. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Jin, L. 2012-06-01 doi:10.1107/S1600536812023008 International Union of Crystallography en In the title mol­ecular salt, (C13H22N)[FeCl4], three of the chloride ions of the tetra­hedral FeIII-containing anion are disordered over two orientations in a 0.656 (11):0.344 (11) ratio. In the crystal, there are no identifiable directional inter­actions between cations and anions except for Coulombic forces. text/html Benzyl­triethyl­ammonium tetra­chlorido­ferrate(III) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 805 med@iucr.org 805 1600-5368 2-Amino-4-(4-fluoro­phen­yl)-6-meth­oxy-4H-benzo[h]chromene-3-carbonitrile http://scripts.iucr.org/cgi-bin/paper?lh5476 In the title mol­ecule, C21H15FN2O2, the dihedral angle between the fluoro-substituted benzene ring and the mean plane of the 4H-benzo[h]chromene ring system [maximum deviation = 0.109 (2) Å] is 83.35 (7)°. The pyran ring adopts a slight sofa conformation with the tertiary C(H) atom forming the flap. The meth­oxy group is slightly twisted from the attached benzene ring of the 4H-benzo[h]chromene moiety [C—O—C—C = −4.3 (3)°]. In the crystal, mol­ecules are linked by inter­molecular N—H⋯N hydrogen bonds into infinite wave-like chains along the b axis. The crystal packing is further stabilized by π–π inter­actions [centroid–centroid distance = 3.7713 (9) Å]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Al-Dies, A.-A.M. Amr, A.-G.E. El-Agrody, A.M. Chia, T.S. Fun, H.-K. 2012-06-01 doi:10.1107/S1600536812023021 International Union of Crystallography en In the title mol­ecule, C21H15FN2O2, the dihedral angle between the fluoro-substituted benzene ring and the mean plane of the 4H-benzo[h]chromene ring system [maximum deviation = 0.109 (2) Å] is 83.35 (7)°. The pyran ring adopts a slight sofa conformation with the tertiary C(H) atom forming the flap. The meth­oxy group is slightly twisted from the attached benzene ring of the 4H-benzo[h]chromene moiety [C—O—C—C = −4.3 (3)°]. In the crystal, mol­ecules are linked by inter­molecular N—H⋯N hydrogen bonds into infinite wave-like chains along the b axis. The crystal packing is further stabilized by π–π inter­actions [centroid–centroid distance = 3.7713 (9) Å]. text/html 2-Amino-4-(4-fluoro­phen­yl)-6-meth­oxy-4H-benzo[h]chromene-3-carbonitrile text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1934 med@iucr.org 1935 1600-5368 Bis(N,N′,N′′-triisopropyl­guanidinium) fumarate–fumaric acid (1/1) http://scripts.iucr.org/cgi-bin/paper?pv2540 The asymmetric unit of the title compound, C10H24N3+·0.5C4H2O42−·0.5C4H4O4, comprises a triisopropyl­guanidinium cation, half of a fumarate dianion and half of a fumaric acid mol­ecule; both the fumarate dianion and the fumaric acid mol­ecule are located on inversion centres. In the crystal, inter­molecular O—H⋯O hydrogen bonds between the carboxyl groups of the fumaric acid mol­ecules and the carboxyl­ate groups of the fumarate anions lead to the formation of a hydrogen-bonded supra­molecular twisted chain along the b axis. The triisopropyl­guanidinium cations inter­act with the fumarate–fumaric acid chains via extensive N—H⋯O and C—H⋯O hydrogen bonds, leading to a ladder arrangement, with the cation being the rungs that bridge three curled chains of fumarate–fumaric acid. The crystal packing is stabilized by N—H⋯O and C—H⋯O (cation⋯fumarate/fumaric) and O—H⋯O (fumarate⋯fumaric) hydrogen bonds, consolidating a three-dimensional network. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Said, F.F. Ali, B.F. Richeson, D. Korobkov, I. 2012-06-01 doi:10.1107/S1600536812023094 International Union of Crystallography en The asymmetric unit of the title compound, C10H24N3+·0.5C4H2O42−·0.5C4H4O4, comprises a triisopropyl­guanidinium cation, half of a fumarate dianion and half of a fumaric acid mol­ecule; both the fumarate dianion and the fumaric acid mol­ecule are located on inversion centres. In the crystal, inter­molecular O—H⋯O hydrogen bonds between the carboxyl groups of the fumaric acid mol­ecules and the carboxyl­ate groups of the fumarate anions lead to the formation of a hydrogen-bonded supra­molecular twisted chain along the b axis. The triisopropyl­guanidinium cations inter­act with the fumarate–fumaric acid chains via extensive N—H⋯O and C—H⋯O hydrogen bonds, leading to a ladder arrangement, with the cation being the rungs that bridge three curled chains of fumarate–fumaric acid. The crystal packing is stabilized by N—H⋯O and C—H⋯O (cation⋯fumarate/fumaric) and O—H⋯O (fumarate⋯fumaric) hydrogen bonds, consolidating a three-dimensional network. text/html Bis(N,N′,N′′-triisopropyl­guanidinium) fumarate–fumaric acid (1/1) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1906 med@iucr.org 1906 1600-5368 1-(3,3-Dichloro­all­yloxy)-4-methyl-2-nitro­benzene http://scripts.iucr.org/cgi-bin/paper?sj5235 In the title compound, C10H9Cl2NO3, the dihedral angle between the benzene ring and the plane of the nitro group is 39.1 (1)°, while that between the benzene ring and the plane through the three C and two Cl atoms of the dichloro­all­yloxy unit is 40.1 (1)°. In the crystal, C—H⋯O hydrogen bonds to the nitro groups form chains along the b axis. These chains are linked by inversion-related pairs of Cl⋯O inter­actions at a distance of 3.060 (3) Å, forming sheets approximately parallel to [-201] and generating R22(18) rings. π–π contacts between benzene rings in adjacent sheets, with centroid–centroid distances of 3.671 (2) Å, stack mol­ecules along c. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Ren, D. 2012-06-01 doi:10.1107/S1600536812023057 International Union of Crystallography en In the title compound, C10H9Cl2NO3, the dihedral angle between the benzene ring and the plane of the nitro group is 39.1 (1)°, while that between the benzene ring and the plane through the three C and two Cl atoms of the dichloro­all­yloxy unit is 40.1 (1)°. In the crystal, C—H⋯O hydrogen bonds to the nitro groups form chains along the b axis. These chains are linked by inversion-related pairs of Cl⋯O inter­actions at a distance of 3.060 (3) Å, forming sheets approximately parallel to [-201] and generating R22(18) rings. π–π contacts between benzene rings in adjacent sheets, with centroid–centroid distances of 3.671 (2) Å, stack mol­ecules along c. text/html 1-(3,3-Dichloro­all­yloxy)-4-methyl-2-nitro­benzene text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1929 med@iucr.org 1929 1600-5368 Tetra­aqua­bis­(N,N-dimethyl­formamide-κO)zinc(II) bis­[(2-{3-[2-(carboxyl­ato­meth­oxy-κ2O,O′)phen­yl]pyrazol-1-yl-κN2}acetato-κO)chloridozincate(II)] http://scripts.iucr.org/cgi-bin/paper?su2397 The asymmetric unit of the title compound, [Zn(C3H7NO)2(H2O)4][Zn(C13H10N2O5)Cl]2, is composed of a single anion and half a cation. The ZnII atom in the monoanion has a distorted triganol–pyramidal geometry, being coordinated by three O atoms and one N atom from one 2-{3-[2-(carboxyl­ato­meth­oxy)phen­yl]pyrazol-1-yl}acetate ligand and one Cl atom. In the dication, the ZnII atom is located on an inversion center and is coordinated by six O atoms in a slightly distorted octa­hedral geometry. In the crystal, the ions are linked by O—H⋯O hydrogen bonds, forming a two-dimensional network lying parallel to the ab plane. There are also C—H⋯O and C—H⋯Cl inter­actions present, which lead to the formation of a three-dimensional structure. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Yang, J. Shen, L. Ji, C. Shen, X.-F. Yang, G.-W. 2012-06-01 doi:10.1107/S1600536812023045 International Union of Crystallography en The asymmetric unit of the title compound, [Zn(C3H7NO)2(H2O)4][Zn(C13H10N2O5)Cl]2, is composed of a single anion and half a cation. The ZnII atom in the monoanion has a distorted triganol–pyramidal geometry, being coordinated by three O atoms and one N atom from one 2-{3-[2-(carboxyl­ato­meth­oxy)phen­yl]pyrazol-1-yl}acetate ligand and one Cl atom. In the dication, the ZnII atom is located on an inversion center and is coordinated by six O atoms in a slightly distorted octa­hedral geometry. In the crystal, the ions are linked by O—H⋯O hydrogen bonds, forming a two-dimensional network lying parallel to the ab plane. There are also C—H⋯O and C—H⋯Cl inter­actions present, which lead to the formation of a three-dimensional structure. text/html Tetra­aqua­bis­(N,N-dimethyl­formamide-κO)zinc(II) bis­[(2-{3-[2-(carboxyl­ato­meth­oxy-κ2O,O′)phen­yl]pyrazol-1-yl-κN2}acetato-κO)chloridozincate(II)] text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 817 med@iucr.org 817 1600-5368 4-[(3-Hy­droxy­anil­ino)­(phenyl)­methyl­idene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one http://scripts.iucr.org/cgi-bin/paper?vm2173 In the title compound, C23H19N3O2, the dihedral angles formed by the pyrazolone ring with the three benzene rings are 30.91 (6), 60.96 (4) and 57.01 (4)°. The ligand is in the enamine–keto form and its structure is stabilized by an intra­molecular N—H⋯O hydrogen bond. In the crystal, O—H⋯N hydrogen bonds link mol­ecules into chains parallel to [01-1]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Saida, K. Fatiha, B. Ouarda, D. Ali, O. Kamel, O. Brelot, L. 2012-06-01 doi:10.1107/S1600536812023082 International Union of Crystallography en In the title compound, C23H19N3O2, the dihedral angles formed by the pyrazolone ring with the three benzene rings are 30.91 (6), 60.96 (4) and 57.01 (4)°. The ligand is in the enamine–keto form and its structure is stabilized by an intra­molecular N—H⋯O hydrogen bond. In the crystal, O—H⋯N hydrogen bonds link mol­ecules into chains parallel to [01-1]. text/html 4-[(3-Hy­droxy­anil­ino)­(phenyl)­methyl­idene]-3-methyl-1-phenyl-1H-pyrazol-5(4H)-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1909 med@iucr.org 1910 1600-5368 Chlorido{μ-2,6-bis­[(2-amino­eth­yl)imino­meth­yl]-4-chloro­phenolato}-μ-oxido-dicopper(II) trihydrate http://scripts.iucr.org/cgi-bin/paper?xu5529 In the title dinuclear complex, [Cu2(C14H20ClN4O)ClO]·3H2O, one CuII cation assumes a distorted square-planar coordination geometry and the other a distorted square-pyramidal coordination geometry. Both CuII cations are N,N′,O-chelated by one arm of the 2,6-bis­[(2-amino­eth­yl)imino­meth­yl]-4-chloro­phenolate anion, and one oxide anion bridges the two CuII cations, forming a dinuclear complex. One of the CuII cations is further coordinated by an Cl− anion in the apical direction. In the crystal, lattice water mol­ecules are linked with the complex mol­ecule via O—H⋯Cl hydrogen bonds while O—H⋯O hydrogen bonding occurs between lattice water mol­ecules , forming three-dimensional network structure. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhou, J.-J. Xiao, W. Mao, J.-W. Zhou, H. 2012-06-01 doi:10.1107/S160053681202301X International Union of Crystallography en In the title dinuclear complex, [Cu2(C14H20ClN4O)ClO]·3H2O, one CuII cation assumes a distorted square-planar coordination geometry and the other a distorted square-pyramidal coordination geometry. Both CuII cations are N,N′,O-chelated by one arm of the 2,6-bis­[(2-amino­eth­yl)imino­meth­yl]-4-chloro­phenolate anion, and one oxide anion bridges the two CuII cations, forming a dinuclear complex. One of the CuII cations is further coordinated by an Cl− anion in the apical direction. In the crystal, lattice water mol­ecules are linked with the complex mol­ecule via O—H⋯Cl hydrogen bonds while O—H⋯O hydrogen bonding occurs between lattice water mol­ecules , forming three-dimensional network structure. text/html Chlorido{μ-2,6-bis­[(2-amino­eth­yl)imino­meth­yl]-4-chloro­phenolato}-μ-oxido-dicopper(II) trihydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 794 med@iucr.org 795 1600-5368 Methyl 2-(but-3-en­yl)-4-hy­droxy-1,1-dioxo-2H-1λ6,2-benzothia­zine-3-carboxyl­ate http://scripts.iucr.org/cgi-bin/paper?bt5926 In the title compound, C14H15NO5S, the thia­zine ring adopts a sofa conformation and an intra­molecular O—H⋯O hydrogen bond forms an S(6) ring. In the crystal, molecules are linked viaC—H⋯O inter­actions. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Arshad, M.N. Khan, I.U. Zia-ur-Rehman, M. Danish, M. Holman, K.T. 2012-06-01 doi:10.1107/S1600536812022908 International Union of Crystallography en In the title compound, C14H15NO5S, the thia­zine ring adopts a sofa conformation and an intra­molecular O—H⋯O hydrogen bond forms an S(6) ring. In the crystal, molecules are linked viaC—H⋯O inter­actions. text/html Methyl 2-(but-3-en­yl)-4-hy­droxy-1,1-dioxo-2H-1λ6,2-benzothia­zine-3-carboxyl­ate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1926 med@iucr.org 1926 1600-5368 9,10-Dihydro-7H-benzo[de]imidazo[2,1-a]isoquinolin-7-one http://scripts.iucr.org/cgi-bin/paper?bx2409 In the title compound, C14H10N2O, all non-H atoms are essentially coplanar (r.m.s. deviation = 0.013 Å). The crystal structure is stabilized by π–π stacking inter­actions [centroid–centroid distance = 3.506 (3) Å]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Chen, Y.M. Shi, J.C. 2012-06-01 doi:10.1107/S1600536812022921 International Union of Crystallography en In the title compound, C14H10N2O, all non-H atoms are essentially coplanar (r.m.s. deviation = 0.013 Å). The crystal structure is stabilized by π–π stacking inter­actions [centroid–centroid distance = 3.506 (3) Å]. text/html 9,10-Dihydro-7H-benzo[de]imidazo[2,1-a]isoquinolin-7-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1886 med@iucr.org 1886 1600-5368 Di-μ-glutarato-κ4O1:O5-bis­{aqua­[5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine-κ2N2,N3]copper(II)} http://scripts.iucr.org/cgi-bin/paper?ff2069 In the centrosymmetric dinuclear title complex, [Cu2(C5H6O4)2(C20H14N4)2(H2O)2], the Cu atom displays a distorted square-pyramidal coordination environment with the basal plane occupied by two 5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine N atoms and two O atoms from different glutarate dianions, while a water mol­ecule is located at the apical position. Of the two water H atoms, one is engaged in an intra­molecular O—H⋯O hydrogen bond, whereas the second is engaged in an inter­molecular O—H⋯O hydrogen bond. The intermolecular hydrogen bonds lead to the formation of a chain along [010]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Xu, W. Feng, L.-J.-Q. 2012-06-01 doi:10.1107/S1600536812022969 International Union of Crystallography en In the centrosymmetric dinuclear title complex, [Cu2(C5H6O4)2(C20H14N4)2(H2O)2], the Cu atom displays a distorted square-pyramidal coordination environment with the basal plane occupied by two 5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine N atoms and two O atoms from different glutarate dianions, while a water mol­ecule is located at the apical position. Of the two water H atoms, one is engaged in an intra­molecular O—H⋯O hydrogen bond, whereas the second is engaged in an inter­molecular O—H⋯O hydrogen bond. The intermolecular hydrogen bonds lead to the formation of a chain along [010]. text/html Di-μ-glutarato-κ4O1:O5-bis­{aqua­[5,6-diphenyl-3-(pyridin-2-yl)-1,2,4-triazine-κ2N2,N3]copper(II)} text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 797 med@iucr.org 797 1600-5368 2-Methyl­piperidinium bromide http://scripts.iucr.org/cgi-bin/paper?fy2056 In the title organic–inorganic hybrid salt, C6H14N+·Br−, N—H⋯Br hydrogen bonds link the cations and anions, forming extended hydrogen-bonded chains along the c axis. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Xu, Q. 2012-06-01 doi:10.1107/S1600536812022878 International Union of Crystallography en In the title organic–inorganic hybrid salt, C6H14N+·Br−, N—H⋯Br hydrogen bonds link the cations and anions, forming extended hydrogen-bonded chains along the c axis. text/html 2-Methyl­piperidinium bromide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1962 med@iucr.org 1962 1600-5368 (2R,3R)-3-O-Benzoyl-N-benzyl­tartramideTartaric acid and its O-acyl derivatives. Part 13. http://scripts.iucr.org/cgi-bin/paper?gk2491 The title compound, C18H17NO6 [systematic name: (2R,3R)-4-benzyl­amino-2-benzo­yloxy-3-hy­droxy-4-oxobutanoic acid], is the first structurally characterized unsymmetrical monoamide–monoacyl tartaric acid derivative. The mol­ecule shows a staggered conformation around the tartramide Csp3—Csp3 bond with trans-oriented carboxyl and amide groups. The mol­ecular conformation is stabilized by an intra­molecular N—H⋯O hydrogen bond. In the crystal, mol­ecules are linked by O—H⋯O hydrogen bonds between the carboxyl and amide carbonyl groups, forming translational chains along [001]. Further O—H⋯O and N—H⋯O hydrogen bonds as well as weaker C—H⋯O and C—H⋯π inter­molecular inter­actions extend the supra­molecular assembly into a double-layer structure parallel to (100). There are no directional inter­actions between the double layers. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Madura, I.D. Zachara, J. Bernaś, U. Hajmowicz, H. Synoradzki, L. 2012-06-01 doi:10.1107/S1600536812022933 International Union of Crystallography en The title compound, C18H17NO6 [systematic name: (2R,3R)-4-benzyl­amino-2-benzo­yloxy-3-hy­droxy-4-oxobutanoic acid], is the first structurally characterized unsymmetrical monoamide–monoacyl tartaric acid derivative. The mol­ecule shows a staggered conformation around the tartramide Csp3—Csp3 bond with trans-oriented carboxyl and amide groups. The mol­ecular conformation is stabilized by an intra­molecular N—H⋯O hydrogen bond. In the crystal, mol­ecules are linked by O—H⋯O hydrogen bonds between the carboxyl and amide carbonyl groups, forming translational chains along [001]. Further O—H⋯O and N—H⋯O hydrogen bonds as well as weaker C—H⋯O and C—H⋯π inter­molecular inter­actions extend the supra­molecular assembly into a double-layer structure parallel to (100). There are no directional inter­actions between the double layers. text/html (2R,3R)-3-O-Benzoyl-N-benzyl­tartramideTartaric acid and its O-acyl derivatives. Part 13. text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1891 med@iucr.org 1892 1600-5368 Methyl 3-amino­but-2-enoate http://scripts.iucr.org/cgi-bin/paper?hb6788 The title compound, C5H9NO2, is almost planar (r.m.s. deviation for the non-H atoms = 0.036 Å) and an intra­molecular N—H⋯O hydrogen bond generates an S(6) ring. In the crystal, N—H⋯O inter­actions link the mol­ecules into C(6) chains propagating along [010]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Wang, X. Zhang, L.-Z. 2012-06-01 doi:10.1107/S160053681202288X International Union of Crystallography en The title compound, C5H9NO2, is almost planar (r.m.s. deviation for the non-H atoms = 0.036 Å) and an intra­molecular N—H⋯O hydrogen bond generates an S(6) ring. In the crystal, N—H⋯O inter­actions link the mol­ecules into C(6) chains propagating along [010]. text/html Methyl 3-amino­but-2-enoate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1930 med@iucr.org 1930 1600-5368 1-Ethyl-4-[1-(1-phenyl­ethyl­idene)hydrazin-2-yl­idene]-3,4-dihydro-1H-2λ6,1-benzothia­zine-2,2-dione http://scripts.iucr.org/cgi-bin/paper?hb6798 In the title compound, C18H19N3O2S, the thia­zine ring adopts an envelope conformation, with the S atom displaced by 0.732 (1) Å from the other atoms of the ring. The phenyl ring is oriented at a dihedral angle of 79.33 (7)° with respect to the fused benzene ring. The conformations about the two double bonds in the R2C=N—N=C(CH3)Ar grouping are Z and E, respectively. In the crystal, inversion dimers linked by pairs of C—H⋯O inter­actions generate R22(8) and R22(12) loops, as parts of infinite chains along the a-axis direction. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Shafiq, M. Khan, I.U. Arshad, M.N. Bukhari, I.H. Ejaz 2012-06-01 doi:10.1107/S1600536812022982 International Union of Crystallography en In the title compound, C18H19N3O2S, the thia­zine ring adopts an envelope conformation, with the S atom displaced by 0.732 (1) Å from the other atoms of the ring. The phenyl ring is oriented at a dihedral angle of 79.33 (7)° with respect to the fused benzene ring. The conformations about the two double bonds in the R2C=N—N=C(CH3)Ar grouping are Z and E, respectively. In the crystal, inversion dimers linked by pairs of C—H⋯O inter­actions generate R22(8) and R22(12) loops, as parts of infinite chains along the a-axis direction. text/html 1-Ethyl-4-[1-(1-phenyl­ethyl­idene)hydrazin-2-yl­idene]-3,4-dihydro-1H-2λ6,1-benzothia­zine-2,2-dione text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1927 med@iucr.org 1927 1600-5368 4-Pheneth­oxy­aniline hemihydrate http://scripts.iucr.org/cgi-bin/paper?kp2413 The crystal structure of the title compound, C14H15NO·0.5H2O, features N—H⋯O and O—H⋯N hydrogen bonds between the amino group and water molecule of crystallization, which generate a chain along the c axis. The water mol­ecule lies on a twofold rotation axis. A C—H⋯π inter­action is observed between the phenyl and aniline rings. The angle between the mean planes of the phenyl rings is 72.51 (7)°. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Akhter, T. Masood Siddiqi, H. Akhter, Z. McKee, V. 2012-06-01 doi:10.1107/S1600536812022994 International Union of Crystallography en The crystal structure of the title compound, C14H15NO·0.5H2O, features N—H⋯O and O—H⋯N hydrogen bonds between the amino group and water molecule of crystallization, which generate a chain along the c axis. The water mol­ecule lies on a twofold rotation axis. A C—H⋯π inter­action is observed between the phenyl and aniline rings. The angle between the mean planes of the phenyl rings is 72.51 (7)°. text/html 4-Pheneth­oxy­aniline hemihydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1912 med@iucr.org 1912 1600-5368 2-Chloro­quinazolin-4(3H)-one http://scripts.iucr.org/cgi-bin/paper?rk2353 In the title compound, C8H5ClN2O, the quinazoline system is approximately planar with a maximum deviation from the least-squares plane of 0.034 (2) Å. In the crystal, classical N—H⋯O and weak non-classical C—H⋯N hydrogen bonds link the mol­ecules. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Cao, D.-L. Yan, F.-Y. Wang, M. Li, C.-Y. Chen, L. 2012-06-01 doi:10.1107/S1600536812022891 International Union of Crystallography en In the title compound, C8H5ClN2O, the quinazoline system is approximately planar with a maximum deviation from the least-squares plane of 0.034 (2) Å. In the crystal, classical N—H⋯O and weak non-classical C—H⋯N hydrogen bonds link the mol­ecules. text/html 2-Chloro­quinazolin-4(3H)-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1958 med@iucr.org 1958 1600-5368 Poly[[{μ4-2,2′-[butane-1,4-diylbis(sulfanedi­yl)]bis­(1,3,4-thia­diazole)}silver(I)] perchlorate sesquihydrate] http://scripts.iucr.org/cgi-bin/paper?rz2753 In the polymeric title compound, {[Ag(C8H10N4S4)]ClO4·1.5H2O}n, the AgI atom has a slightly distorted trigonal-planar coordination geometry provided by three N-atom donors from the thia­diazole rings of three symmetry-related 2,2′-[butane-1,4-diylbis(sulfanedi­yl)]bis­(1,3,4-thia­diazole) ligands. Centrosymmetrically related AgI atoms are bridged by the N–N fragments of rings, forming six-membered dinuclear metallacycles, which are further linked by the alkyl spacers of the thia­diazole ligands into a layer network extending parallel to (0-21). The crystal structure is stabilized by inter­molecular O—H⋯O hydrogen bonds. The O atoms of the perchlorate anion and one water mol­ecule are disordered over two sets of sites with refined occupancy ratios of 0.640 (6):0.360 (6) and 0.663 (11):0.337 (11), respectively. The second water molecule shows half-occupancy. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Li, J.-J. Zhu, W.-M. 2012-06-01 doi:10.1107/S1600536812022957 International Union of Crystallography en In the polymeric title compound, {[Ag(C8H10N4S4)]ClO4·1.5H2O}n, the AgI atom has a slightly distorted trigonal-planar coordination geometry provided by three N-atom donors from the thia­diazole rings of three symmetry-related 2,2′-[butane-1,4-diylbis(sulfanedi­yl)]bis­(1,3,4-thia­diazole) ligands. Centrosymmetrically related AgI atoms are bridged by the N–N fragments of rings, forming six-membered dinuclear metallacycles, which are further linked by the alkyl spacers of the thia­diazole ligands into a layer network extending parallel to (0-21). The crystal structure is stabilized by inter­molecular O—H⋯O hydrogen bonds. The O atoms of the perchlorate anion and one water mol­ecule are disordered over two sets of sites with refined occupancy ratios of 0.640 (6):0.360 (6) and 0.663 (11):0.337 (11), respectively. The second water molecule shows half-occupancy. text/html Poly[[{μ4-2,2′-[butane-1,4-diylbis(sulfanedi­yl)]bis­(1,3,4-thia­diazole)}silver(I)] perchlorate sesquihydrate] text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 845 med@iucr.org 845 1600-5368 2-Chloro-7,8,9,10-tetra­hydro­cyclo­hepta­[b]indol-6(5H)-one http://scripts.iucr.org/cgi-bin/paper?tk5099 In the title mol­ecule, C13H12ClNO, the dihedral angle between the benzene and pyrrole rings is 1.38 (9)°. The cyclo­heptene ring adopts a distorted twist chair and sofa conformation. Inter­molecular N—H⋯O hydrogen bonds form an R22(10) loop in the crystal packing. Further, weak C—H⋯O and C—H⋯π (involving the benzene ring) inter­actions are found in the crystal structure. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Archana, R. Yamuna, E. Rajendra Prasad, K.J. Thiruvalluvar, A. Butcher, R.J. Gupta, S.K. Öztürk Yildirim, S. 2012-06-01 doi:10.1107/S1600536812022945 International Union of Crystallography en In the title mol­ecule, C13H12ClNO, the dihedral angle between the benzene and pyrrole rings is 1.38 (9)°. The cyclo­heptene ring adopts a distorted twist chair and sofa conformation. Inter­molecular N—H⋯O hydrogen bonds form an R22(10) loop in the crystal packing. Further, weak C—H⋯O and C—H⋯π (involving the benzene ring) inter­actions are found in the crystal structure. text/html 2-Chloro-7,8,9,10-tetra­hydro­cyclo­hepta­[b]indol-6(5H)-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1887 med@iucr.org 1887 1600-5368 1,2-Bis[4-(1H-imidazol-1-yl)benzyl­idene]hydrazine http://scripts.iucr.org/cgi-bin/paper?xu5536 The title compound, C20H16N6, is centrosymmetric with the mid-point of the N—N bond located on an inversion center. The imidazole ring is oriented at a dihedral angle of 28.03 (6)° with respect to the attached benzene ring. In the crystal, molecules are linked via C—H⋯N interactions. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Jin, Y.-B. Li, J. Zhang, Y. Lei, K.-W. 2012-06-01 doi:10.1107/S160053681202291X International Union of Crystallography en The title compound, C20H16N6, is centrosymmetric with the mid-point of the N—N bond located on an inversion center. The imidazole ring is oriented at a dihedral angle of 28.03 (6)° with respect to the attached benzene ring. In the crystal, molecules are linked via C—H⋯N interactions. text/html 1,2-Bis[4-(1H-imidazol-1-yl)benzyl­idene]hydrazine text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1949 med@iucr.org 1949 1600-5368 4-[(Adamantan-1-yl)carbamo­yl]pyridinium chloride http://scripts.iucr.org/cgi-bin/paper?xu5543 In the title salt, C16H21N2O+·Cl−, the amide group makes a dihedral angle of 24.98 (2)° with respect to the pyridinium ring. In the crystal, both the amide and pyridinium N atoms are involved in N—H⋯Cl hydrogen bonding. Weak inter­molecular C—H⋯Cl and C—H⋯O inter­actions also occur. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Wang, Y.-C. 2012-06-01 doi:10.1107/S1600536812022866 International Union of Crystallography en In the title salt, C16H21N2O+·Cl−, the amide group makes a dihedral angle of 24.98 (2)° with respect to the pyridinium ring. In the crystal, both the amide and pyridinium N atoms are involved in N—H⋯Cl hydrogen bonding. Weak inter­molecular C—H⋯Cl and C—H⋯O inter­actions also occur. text/html 4-[(Adamantan-1-yl)carbamo­yl]pyridinium chloride text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1895 med@iucr.org 1895 1600-5368 MnBa2(HPO4)2(H2PO4)2 http://scripts.iucr.org/cgi-bin/paper?br2203 Crystals of manganese(II) dibarium bis­(hydrogenphosphate) bis­(dihydrogenphosphate), MnBa2(HPO4)2(H2PO4)2, were obtained by hydro­thermal synthesis. The title compound is isotypic with its CdII and CaII analogues. The structure is built up of an infinite {[Mn(HPO4)2(H2PO4)2]4−}n chain running along [100], which consists of alternate MnO6 octa­hedra and [PO4] tetra­hedra, in which the centrosymmetric MnO6 octa­hedra share their four equatorial O-atom corners with tetra­hedral [PO3(OH)] groups and their two axial apices with tetra­hedral [PO2(OH)2] groups. These chains are held together by BaO9 coordination polyhedra, developing into a three-dimensional structure. The O—H⋯O hydrogen bonds additionally stabilize the structural set-up. Due to the ionic radius of Mn2+ being much smaller than those of Ca2+ and Cd2+, this may imply that their adopted structure type has a great tolerance for incorporating various ions and the exploitation of more diverse compounds in the future is encouraged. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Sun, W. Sun, L.-Z. Zhu, T.-T. Zhao, B.-C. Mi, J.-X. 2012-06-01 doi:10.1107/S1600536812022775 International Union of Crystallography en Crystals of manganese(II) dibarium bis­(hydrogenphosphate) bis­(dihydrogenphosphate), MnBa2(HPO4)2(H2PO4)2, were obtained by hydro­thermal synthesis. The title compound is isotypic with its CdII and CaII analogues. The structure is built up of an infinite {[Mn(HPO4)2(H2PO4)2]4−}n chain running along [100], which consists of alternate MnO6 octa­hedra and [PO4] tetra­hedra, in which the centrosymmetric MnO6 octa­hedra share their four equatorial O-atom corners with tetra­hedral [PO3(OH)] groups and their two axial apices with tetra­hedral [PO2(OH)2] groups. These chains are held together by BaO9 coordination polyhedra, developing into a three-dimensional structure. The O—H⋯O hydrogen bonds additionally stabilize the structural set-up. Due to the ionic radius of Mn2+ being much smaller than those of Ca2+ and Cd2+, this may imply that their adopted structure type has a great tolerance for incorporating various ions and the exploitation of more diverse compounds in the future is encouraged. text/html MnBa2(HPO4)2(H2PO4)2 text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 inorganic compounds 49 med@iucr.org 49 1600-5368 Dibromido(2,9-dimethyl-1,10-phenanthroline-κ2N,N′)zinc http://scripts.iucr.org/cgi-bin/paper?bt5921 The reaction of equimolar amounts of zinc bromide and 2,9-dimethyl-1,10-phenanthroline in dry methanol provided the title compound, [ZnBr2(C14H12N2)], in good yield. The ZnII ion is coordinated in a distorted tetra­hedral environment by two N atoms from the chelating 2,9-dimethyl-1,10-phenanthroline ligand and two bromide ions. There is inter­molecular π–π stacking between adjacent phenanthroline units, with centroid–centroid distances of 3.594 (3) and 3.652 (3) Å. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Dehghani, A. Mmini, M. Najafi, E. Tadjarodi, A. Notash, B. 2012-06-01 doi:10.1107/S1600536812022738 International Union of Crystallography en The reaction of equimolar amounts of zinc bromide and 2,9-dimethyl-1,10-phenanthroline in dry methanol provided the title compound, [ZnBr2(C14H12N2)], in good yield. The ZnII ion is coordinated in a distorted tetra­hedral environment by two N atoms from the chelating 2,9-dimethyl-1,10-phenanthroline ligand and two bromide ions. There is inter­molecular π–π stacking between adjacent phenanthroline units, with centroid–centroid distances of 3.594 (3) and 3.652 (3) Å. text/html Dibromido(2,9-dimethyl-1,10-phenanthroline-κ2N,N′)zinc text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 811 med@iucr.org 811 1600-5368 3,3′-Carbonyl­dipyridinium bis­(perchlorate) http://scripts.iucr.org/cgi-bin/paper?bt5923 In the title molecular salt, C11H10N2O2+·2ClO4−, the complete cation is generated by crystallographic twofold symmetry. The dihedral angle between the pyridyl rings is 67.07 (7)°. The crystal structure features N—H⋯Cl hydrogen bonds, forming sheets in the ab plane. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhang, Y. Li, A. Wang, Z. Wan, C.-Q. 2012-06-01 doi:10.1107/S1600536812022817 International Union of Crystallography en In the title molecular salt, C11H10N2O2+·2ClO4−, the complete cation is generated by crystallographic twofold symmetry. The dihedral angle between the pyridyl rings is 67.07 (7)°. The crystal structure features N—H⋯Cl hydrogen bonds, forming sheets in the ab plane. text/html 3,3′-Carbonyl­dipyridinium bis­(perchlorate) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1896 med@iucr.org 1896 1600-5368 N-(3-Chloro-2-methyl­phen­yl)succinamic acid http://scripts.iucr.org/cgi-bin/paper?bt5924 In the title compound, C11H12ClNO3, the dihedral angle between the benzene ring and the amide group is 44.9 (2)°. In the crystal, mol­ecules form inversion dimers via pairs of O—H⋯O hydrogen bonds. These dimers are further linked into sheets parallel to (013) via N—H⋯O hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Gowda, B.T. Foro, S. Chaithanya, U. 2012-06-01 doi:10.1107/S1600536812022763 International Union of Crystallography en In the title compound, C11H12ClNO3, the dihedral angle between the benzene ring and the amide group is 44.9 (2)°. In the crystal, mol­ecules form inversion dimers via pairs of O—H⋯O hydrogen bonds. These dimers are further linked into sheets parallel to (013) via N—H⋯O hydrogen bonds. text/html N-(3-Chloro-2-methyl­phen­yl)succinamic acid text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1869 med@iucr.org 1869 1600-5368 (2,2′-Bipyridine-κ2N,N′){N-[(2-oxidonaphthalen-1-yl-κO)methyl­idene]-l-valinato-κO}copper(II) trihydrate http://scripts.iucr.org/cgi-bin/paper?bx2410 In the title complex, [Cu(C16H15NO3)(C10H8N2)]·3H2O, the CuII atom is five coordinated by O,N,O′-donor atoms of the Schiff base ligand and by two N atoms of the 2,2′-bipyridine ligand in a distorted square-pyramidal geometry. In the crystal, mol­ecules are linked into a two-dimensional network parallel to (011) by O—H⋯O hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zuo, J. Bi, C. Fan, Y. Zhang, N. Zhang, P. 2012-06-01 doi:10.1107/S1600536812022702 International Union of Crystallography en In the title complex, [Cu(C16H15NO3)(C10H8N2)]·3H2O, the CuII atom is five coordinated by O,N,O′-donor atoms of the Schiff base ligand and by two N atoms of the 2,2′-bipyridine ligand in a distorted square-pyramidal geometry. In the crystal, mol­ecules are linked into a two-dimensional network parallel to (011) by O—H⋯O hydrogen bonds. text/html (2,2′-Bipyridine-κ2N,N′){N-[(2-oxidonaphthalen-1-yl-κO)methyl­idene]-l-valinato-κO}copper(II) trihydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 792 med@iucr.org 792 1600-5368 Bis(μ-diisopropyl­phosphanido-κ2P:P)bis­[hydrido(triisopropyl­phosphane-κP)platinum(II)] http://scripts.iucr.org/cgi-bin/paper?hp2036 In the centrosymmetric mol­ecular structure of the title compound [Pt2(C6H14P)2H2(C9H21P)2], each PtII atom is bound on one side to a phosphane ligand (PiPr3) and a hydrido ligand. On the other side, it is bound to two phosphanide ligands (μ-PiPr2), which engage a bridging position between the two PtII atoms, forming a distorted square-planar structure motif. The Pt⋯Pt distance is 3.6755 (2) Å. A comparable mol­ecular structure was observed for bis­(μ-di-tert-butyl­phosphanido)bis­[hydrido(triethyl­phosphane)platinum(II)] [Itazaki et al. (2004). Organometallics, 23, 1610–1621]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Arnold, N. Braunschweig, H. Damme, A. 2012-06-01 doi:10.1107/S1600536812022829 International Union of Crystallography en In the centrosymmetric mol­ecular structure of the title compound [Pt2(C6H14P)2H2(C9H21P)2], each PtII atom is bound on one side to a phosphane ligand (PiPr3) and a hydrido ligand. On the other side, it is bound to two phosphanide ligands (μ-PiPr2), which engage a bridging position between the two PtII atoms, forming a distorted square-planar structure motif. The Pt⋯Pt distance is 3.6755 (2) Å. A comparable mol­ecular structure was observed for bis­(μ-di-tert-butyl­phosphanido)bis­[hydrido(triethyl­phosphane)platinum(II)] [Itazaki et al. (2004). Organometallics, 23, 1610–1621]. text/html Bis(μ-diisopropyl­phosphanido-κ2P:P)bis­[hydrido(triisopropyl­phosphane-κP)platinum(II)] text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 808 med@iucr.org 808 1600-5368 9,9-Dibutyl-9H-fluorene-2-carbonitrile http://scripts.iucr.org/cgi-bin/paper?im2373 The fluorene fragment of the title compound, C22H25N, is essentially planar, with an r.m.s deviation of the five-membered ring of 0.005 (2) Å. The dihedral angle between this ring and the outer benzene rings are 1.5 (2) and 0.7 (2)° while that between the benzene rings is 2.1 (2)°. The cyano group makes an angle of 0.3 (2)° with the attached benzene ring. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhao, D. Jiang, P. Zhu, H.-J. 2012-06-01 doi:10.1107/S1600536812022672 International Union of Crystallography en The fluorene fragment of the title compound, C22H25N, is essentially planar, with an r.m.s deviation of the five-membered ring of 0.005 (2) Å. The dihedral angle between this ring and the outer benzene rings are 1.5 (2) and 0.7 (2)° while that between the benzene rings is 2.1 (2)°. The cyano group makes an angle of 0.3 (2)° with the attached benzene ring. text/html 9,9-Dibutyl-9H-fluorene-2-carbonitrile text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1903 med@iucr.org 1903 1600-5368 1,5-Bis(2-oxoindolin-3-yl­idene)thio­carbonohydrazide tetra­hydro­furan monosolvate http://scripts.iucr.org/cgi-bin/paper?is5142 In the thio­carbonohydrazide mol­ecule of the title compound, C17H12N6O2S·C4H8O, the terminal indolin-2-one ring systems make a dihedral angle of 20.13 (6)° with each other. Two intra­molecular N—H⋯O hydrogen bonds are present, each of which generates an S(6) ring. In the crystal, N—H⋯O hydrogen bonds lead to a mol­ecular chain running along the b axis. The tetra­hydro­furan solvent mol­ecule is disordered over two orientations in a 0.561 (11):0.439 (11) ratio. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Pezeshkpour, S. Khaledi, H. Mohd Ali, H. 2012-06-01 doi:10.1107/S1600536812022714 International Union of Crystallography en In the thio­carbonohydrazide mol­ecule of the title compound, C17H12N6O2S·C4H8O, the terminal indolin-2-one ring systems make a dihedral angle of 20.13 (6)° with each other. Two intra­molecular N—H⋯O hydrogen bonds are present, each of which generates an S(6) ring. In the crystal, N—H⋯O hydrogen bonds lead to a mol­ecular chain running along the b axis. The tetra­hydro­furan solvent mol­ecule is disordered over two orientations in a 0.561 (11):0.439 (11) ratio. text/html 1,5-Bis(2-oxoindolin-3-yl­idene)thio­carbonohydrazide tetra­hydro­furan monosolvate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1870 med@iucr.org 1870 1600-5368 4-[(E)-2-(2-Chloro­benzyl­idene)hydrazin-1-yl]quinolin-1-ium chloride dihydrate http://scripts.iucr.org/cgi-bin/paper?kj2202 In the title hydrated salt, C16H13ClN3+·Cl−·2H2O, a small twist is evident in the cation so that the chloro­benzene ring is not coplanar with the central hydrazinyl group [the N—C—C—C torsion angle = −4.8 (12)°]. The conformation about the imine N=C bond [1.284 (10) Å] is E. The components of the structure are connected into a three-dimensional architecture via O—H⋯O, O—H⋯Cl and N—H⋯Cl hydrogen bonds. One water H atom is disposed over two sites of equal occupancy. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Tiekink, E.R.T. Wardell, S.M.S.V. Wardell, J.L. Ferreira, M. de L. Souza, M.V.N. de Kaiser, C.R. 2012-06-01 doi:10.1107/S1600536812022660 International Union of Crystallography en In the title hydrated salt, C16H13ClN3+·Cl−·2H2O, a small twist is evident in the cation so that the chloro­benzene ring is not coplanar with the central hydrazinyl group [the N—C—C—C torsion angle = −4.8 (12)°]. The conformation about the imine N=C bond [1.284 (10) Å] is E. The components of the structure are connected into a three-dimensional architecture via O—H⋯O, O—H⋯Cl and N—H⋯Cl hydrogen bonds. One water H atom is disposed over two sites of equal occupancy. text/html 4-[(E)-2-(2-Chloro­benzyl­idene)hydrazin-1-yl]quinolin-1-ium chloride dihydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1850 med@iucr.org 1851 1600-5368 Poly[[tetra­aqua­bis­(μ3-5-carboxybenzene-1,2,4-tri­carboxyl­ato)tricadmium] tetra­hydrate] http://scripts.iucr.org/cgi-bin/paper?lh5477 There are three independent CdII ions in the title complex, {[Cd3(C10H3O8)2(H2O)4]·4H2O}n, one of which is coordinated by four O atoms from three 5-carboxybenzene-1,2,4-tri­carboxyl­ate ligands and by two water mol­ecules in a distorted octa­hedral geometry. The second CdII ion is coordinated by five O atoms from four 5-carboxybenzene-1,2,4-tri­carboxyl­ate ligands and by one water mol­ecule also in a distorted octa­hedral geometry while the third CdII ion is coordinated by five O atoms from three 5-carboxybenzene-1,2,4-tri­carboxyl­ate ligands and by one water mol­ecule in a highly distorted octa­hedral geometry. The 5-carboxybenzene-1,2,4-tri­carboxyl­ate ligands bridge the CdII ions, resulting in the formation of a three-dimensional structure. Intra- and inter­molecular O—H⋯O hydrogen bonds are present throughout the three-dimensional structure. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Jia, Y.-Y. Xie, X.-N. Yang, H.-X. 2012-06-01 doi:10.1107/S1600536812022726 International Union of Crystallography en There are three independent CdII ions in the title complex, {[Cd3(C10H3O8)2(H2O)4]·4H2O}n, one of which is coordinated by four O atoms from three 5-carboxybenzene-1,2,4-tri­carboxyl­ate ligands and by two water mol­ecules in a distorted octa­hedral geometry. The second CdII ion is coordinated by five O atoms from four 5-carboxybenzene-1,2,4-tri­carboxyl­ate ligands and by one water mol­ecule also in a distorted octa­hedral geometry while the third CdII ion is coordinated by five O atoms from three 5-carboxybenzene-1,2,4-tri­carboxyl­ate ligands and by one water mol­ecule in a highly distorted octa­hedral geometry. The 5-carboxybenzene-1,2,4-tri­carboxyl­ate ligands bridge the CdII ions, resulting in the formation of a three-dimensional structure. Intra- and inter­molecular O—H⋯O hydrogen bonds are present throughout the three-dimensional structure. text/html Poly[[tetra­aqua­bis­(μ3-5-carboxybenzene-1,2,4-tri­carboxyl­ato)tricadmium] tetra­hydrate] text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 801 med@iucr.org 802 1600-5368 cyclo-Tetrakis(μ2-3-sulfidopropyl-κ3C1,S:S)tetrakis[chloridocobalt(III)]. Retraction http://scripts.iucr.org/cgi-bin/paper?me0475 The paper by Awan et al. [Acta Cryst. (2011), E67, m576–m577] is retracted. It has subsequently been shown that the crystal studied was an already known zinc compound, [Zn4Cl4(C2H6NS)4]. Copyright (c) 2012 International Union of Crystallography urn:issn:1600-5368 Awan, S.A. Tahir, M.N. Muhammad, I. Ahmad, S. Tariq, M.I. 2012-06-01 doi:10.1107/S1600536812022787 International Union of Crystallography Retraction of Acta Cryst. (2011), E67, m576–m577. en The paper by Awan et al. [Acta Cryst. (2011), E67, m576–m577] is retracted. It has subsequently been shown that the crystal studied was an already known zinc compound, [Zn4Cl4(C2H6NS)4]. text/html cyclo-Tetrakis(μ2-3-sulfidopropyl-κ3C1,S:S)tetrakis[chloridocobalt(III)]. Retraction text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online Copyright (c) 2012 International Union of Crystallography 1600-5368 addenda and errata 13 med@iucr.org 13 1600-5368 1-{(E)-[3-(1H-Imidazol-1-yl)-1-phenyl­propyl­idene]amino}-3-(2-methyl­phen­yl)urea http://scripts.iucr.org/cgi-bin/paper?mw2069 In the title compound, C20H21N5O, the conformation about the imine bond [1.289 (3) Å] is E. Overall, the mol­ecule is disk-shaped with the imidazole ring located above the remainder of the mol­ecule and with the dihedral angles of 10.97 (15) and 12.11 (15)°, respectively, between the imidazole ring and the phenyl and methyl­benzene rings; the dihedral angle between the aromatic rings is 8.17 (14)°. Within the urea unit, the N—H atoms are anti to each other and one of the N—H atoms forms an intra­molecular N—H⋯N hydrogen bond. Helical supra­molecular chains along [001] are formed via N—H⋯N(imidazole) hydrogen bonds in the crystal structure. These are connected into a three-dimensional architecture by C—H⋯O(carbon­yl) and C—H⋯π inter­actions. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Attia, M.I. Aboul-Enein, M.N. El-Brollosy, N.R. Ng, S.W. Tiekink, E.R.T. 2012-06-01 doi:10.1107/S1600536812022659 International Union of Crystallography en In the title compound, C20H21N5O, the conformation about the imine bond [1.289 (3) Å] is E. Overall, the mol­ecule is disk-shaped with the imidazole ring located above the remainder of the mol­ecule and with the dihedral angles of 10.97 (15) and 12.11 (15)°, respectively, between the imidazole ring and the phenyl and methyl­benzene rings; the dihedral angle between the aromatic rings is 8.17 (14)°. Within the urea unit, the N—H atoms are anti to each other and one of the N—H atoms forms an intra­molecular N—H⋯N hydrogen bond. Helical supra­molecular chains along [001] are formed via N—H⋯N(imidazole) hydrogen bonds in the crystal structure. These are connected into a three-dimensional architecture by C—H⋯O(carbon­yl) and C—H⋯π inter­actions. text/html 1-{(E)-[3-(1H-Imidazol-1-yl)-1-phenyl­propyl­idene]amino}-3-(2-methyl­phen­yl)urea text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1848 med@iucr.org 1849 1600-5368 Caffeine–N-phthaloyl-β-alanine (1/1) http://scripts.iucr.org/cgi-bin/paper?pv2544 The title co-crystal [systematic name: 3-(1,3-dioxoisoindolin-2-yl)propanoic acid–1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione (1/1)], C8H10N4O2·C11H9NO4, is the combination of 1:1 adduct of N-phthaloyl-β-alanine with caffeine. The phthalimide and purine rings in the N-phthaloyl-β-alanine and caffeine mol­ecules are essentially planar, with r.m.s. deviations of the fitted atoms of 0.0078 and 0.0118 Å, respectively. In the crystal, the two mol­ecules are linked via an O—H⋯N hydrogen bond involving the intact carb­oxy­lic acid (COOH) group. The crystal structure is consolidated by C—H⋯O inter­actions. The H atoms of a methyl group of the caffeine mol­ecule are disordered over two sets of sites of equal occupancy. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Bhatti, M.H. Yunus, U. Shah, S.R. Flörke, U. 2012-06-01 doi:10.1107/S1600536812022696 International Union of Crystallography en The title co-crystal [systematic name: 3-(1,3-dioxoisoindolin-2-yl)propanoic acid–1,3,7-trimethyl-1H-purine-2,6(3H,7H)-dione (1/1)], C8H10N4O2·C11H9NO4, is the combination of 1:1 adduct of N-phthaloyl-β-alanine with caffeine. The phthalimide and purine rings in the N-phthaloyl-β-alanine and caffeine mol­ecules are essentially planar, with r.m.s. deviations of the fitted atoms of 0.0078 and 0.0118 Å, respectively. In the crystal, the two mol­ecules are linked via an O—H⋯N hydrogen bond involving the intact carb­oxy­lic acid (COOH) group. The crystal structure is consolidated by C—H⋯O inter­actions. The H atoms of a methyl group of the caffeine mol­ecule are disordered over two sets of sites of equal occupancy. text/html Caffeine–N-phthaloyl-β-alanine (1/1) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1888 med@iucr.org 1888 1600-5368 3,3′-Dicyclo­pentyl-1,1′-(1,3-phenyl­enedimethyl­ene)dibenzimidazol-1-ium bis­(hexa­fluoro­phosphate) http://scripts.iucr.org/cgi-bin/paper?rz2756 In the title compound, C32H36N42+·2PF6−, the cation and the anions each have crystallographic twofold rotation symmetry. The benzimidazole ring is almost planar [r.m.s. deviation = 0.0161 (1) Å] and makes a dihedral angle of 5.77 (4)° with its symmetry-related component and a dihedral angle of 80.96 (5)° with the central benzene ring. The cyclo­pentyl ring adopts a half-chair conformation. In the crystal, mol­ecules are linked into a three-dimensional network through C—H⋯F hydrogen bonds. A C—H⋯π inter­action is also observed. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Haque, R.A. Nasri, S.F. Rosli, M.M. Fun, H.-K. 2012-06-01 doi:10.1107/S160053681202274X International Union of Crystallography en In the title compound, C32H36N42+·2PF6−, the cation and the anions each have crystallographic twofold rotation symmetry. The benzimidazole ring is almost planar [r.m.s. deviation = 0.0161 (1) Å] and makes a dihedral angle of 5.77 (4)° with its symmetry-related component and a dihedral angle of 80.96 (5)° with the central benzene ring. The cyclo­pentyl ring adopts a half-chair conformation. In the crystal, mol­ecules are linked into a three-dimensional network through C—H⋯F hydrogen bonds. A C—H⋯π inter­action is also observed. text/html 3,3′-Dicyclo­pentyl-1,1′-(1,3-phenyl­enedimethyl­ene)dibenzimidazol-1-ium bis­(hexa­fluoro­phosphate) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1868 med@iucr.org 1868 1600-5368 2-(4-Bromo­phen­yl)-2-oxoethyl anthracene-9-carboxyl­ate http://scripts.iucr.org/cgi-bin/paper?rz2758 In the title compound, C23H15BrO3, the anthracene ring system is essentially planar [maximum deviation = 0.29 (2) Å] and makes a dihedral angle of 5.74 (8)° with the mean plane of the bromo-substituted benzene ring. An intra­molecular C—H⋯O hydrogen bond generates an S(9) ring motif. In the crystal, mol­ecules are linked by C—H⋯O inter­actions, forming a two-dimensional network parallel to the ac plane. π–π stacking inter­actions are observed between benzene rings [centroid–centroid distances = 3.5949 (14) and 3.5960 (13) Å]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Fun, H.-K. Asik, S.I.J. Garudachari, B. Isloor, A.M. Satyanarayan, M.N. 2012-06-01 doi:10.1107/S1600536812022684 International Union of Crystallography en In the title compound, C23H15BrO3, the anthracene ring system is essentially planar [maximum deviation = 0.29 (2) Å] and makes a dihedral angle of 5.74 (8)° with the mean plane of the bromo-substituted benzene ring. An intra­molecular C—H⋯O hydrogen bond generates an S(9) ring motif. In the crystal, mol­ecules are linked by C—H⋯O inter­actions, forming a two-dimensional network parallel to the ac plane. π–π stacking inter­actions are observed between benzene rings [centroid–centroid distances = 3.5949 (14) and 3.5960 (13) Å]. text/html 2-(4-Bromo­phen­yl)-2-oxoethyl anthracene-9-carboxyl­ate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1876 med@iucr.org 1876 1600-5368 N-Benzyl-4-hy­droxy-2-methyl-1,1-dioxo-2H-1λ6,2-benzothia­zine-3-carboxamide http://scripts.iucr.org/cgi-bin/paper?su2428 In the title mol­ecule, C17H16N2O4S, the heterocyclic thia­zine ring adopts a half-chair conformation, with the S and N atoms displaced by 0.546 (4) and 0.281 (4) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The mol­ecular structure is stabilized by an intra­molecular O—H⋯O hydrogen bond. The two aromatic rings are inclined to one another by 42.32 (11)°. In the crystal, mol­ecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers. The dimers are linked via a series of C—H⋯O inter­actions, leading to the formation of a three-dimensional network. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Aman, F. Siddiqui, W.A. Ashraf, A. Siddiqui, H.L. Parvez, M. 2012-06-01 doi:10.1107/S1600536812022805 International Union of Crystallography en In the title mol­ecule, C17H16N2O4S, the heterocyclic thia­zine ring adopts a half-chair conformation, with the S and N atoms displaced by 0.546 (4) and 0.281 (4) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The mol­ecular structure is stabilized by an intra­molecular O—H⋯O hydrogen bond. The two aromatic rings are inclined to one another by 42.32 (11)°. In the crystal, mol­ecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers. The dimers are linked via a series of C—H⋯O inter­actions, leading to the formation of a three-dimensional network. text/html N-Benzyl-4-hy­droxy-2-methyl-1,1-dioxo-2H-1λ6,2-benzothia­zine-3-carboxamide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1921 med@iucr.org 1921 1600-5368 Bis(triethyl­ammonium) tetra­chlorido­cobaltate(II) http://scripts.iucr.org/cgi-bin/paper?bg2461 The crystal structure of the title compound, (C6H16N)2[CoCl4], is comprised of a tetrahedral [CoCl4]2− anion and two independent triethyl­ammonium cations. The latter are featureless while the [CoCl4]2− anion exhibits typical Co—Cl bond lengths [2.2428 (15)–2.2847 (16) Å] and a Cl—Co—Cl angular range of 107.58 (6)–112.73 (7)°. In the crystal, N—H⋯Cl hydrogen bonds between the two crystallographically independent cations and the [CoCl4]2− anion generate discrete ion triplets. The two Co—Cl bonds involved in these inter­actions are slightly longer than the remaining two. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Azadbakht, R. Hadadzadeh, H. Amiri Rudbari, H. 2012-06-01 doi:10.1107/S1600536812022441 International Union of Crystallography en The crystal structure of the title compound, (C6H16N)2[CoCl4], is comprised of a tetrahedral [CoCl4]2− anion and two independent triethyl­ammonium cations. The latter are featureless while the [CoCl4]2− anion exhibits typical Co—Cl bond lengths [2.2428 (15)–2.2847 (16) Å] and a Cl—Co—Cl angular range of 107.58 (6)–112.73 (7)°. In the crystal, N—H⋯Cl hydrogen bonds between the two crystallographically independent cations and the [CoCl4]2− anion generate discrete ion triplets. The two Co—Cl bonds involved in these inter­actions are slightly longer than the remaining two. text/html Bis(triethyl­ammonium) tetra­chlorido­cobaltate(II) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 859 med@iucr.org 859 1600-5368 5-Diethyl­amino-2-{(E)-[(3-iodo­phen­yl)imino]­meth­yl}phenol http://scripts.iucr.org/cgi-bin/paper?bh2429 The title Schiff base, C17H19IN2O, is not planar, displaying a dihedral angle of 34.9 (2)° between the two aromatic rings. The mol­ecular conformation allows the formation of a strong intra­molecular O—H⋯N hydrogen bond with graph-set motif S(6) between the hy­droxy group and the imine N atom. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Vesek, H. Kazak, C. Ağar, E. Gümüş, S. 2012-06-01 doi:10.1107/S1600536812022556 International Union of Crystallography en The title Schiff base, C17H19IN2O, is not planar, displaying a dihedral angle of 34.9 (2)° between the two aromatic rings. The mol­ecular conformation allows the formation of a strong intra­molecular O—H⋯N hydrogen bond with graph-set motif S(6) between the hy­droxy group and the imine N atom. text/html 5-Diethyl­amino-2-{(E)-[(3-iodo­phen­yl)imino]­meth­yl}phenol text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1963 med@iucr.org 1963 1600-5368 2-Methyl­sulfonyl-4-(trifluoro­meth­yl)benzoic acid http://scripts.iucr.org/cgi-bin/paper?cv5300 In the title mol­ecule, C9H7F3O4S, the S and the methyl C atoms of the methyl­sulfonyl group deviate from the benzene ring plane by 0.185 (2) and −1.394 (3) Å, respectively. In the crystal, O—H⋯O hydrogen bonds link the mol­ecules into chains along [201]. Weak C—H⋯O inter­actions further link these chains into layers parallel to the ac plane. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Yao, L.-S. We, B. Gao, J.-S. 2012-06-01 doi:10.1107/S160053681202243X International Union of Crystallography en In the title mol­ecule, C9H7F3O4S, the S and the methyl C atoms of the methyl­sulfonyl group deviate from the benzene ring plane by 0.185 (2) and −1.394 (3) Å, respectively. In the crystal, O—H⋯O hydrogen bonds link the mol­ecules into chains along [201]. Weak C—H⋯O inter­actions further link these chains into layers parallel to the ac plane. text/html 2-Methyl­sulfonyl-4-(trifluoro­meth­yl)benzoic acid text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1856 med@iucr.org 1856 1600-5368 (2E)-2-(5-Bromo-2-hy­droxy-3-meth­oxy­benzyl­idene)-N-phenyl­hydrazine­carbo­thio­amide http://scripts.iucr.org/cgi-bin/paper?fj2553 The title compound, C15H14BrN3O2S, adopts an E,E conformation with respect to the azomethine and hydrazinic bonds and exists in the thio­amide form. The two rings in the mol­ecule are twisted away from each other, making a dihedral angle of 69.13 (13)°. In the crystal, mol­ecules are linked through pairs of N—H⋯O and O—H⋯S hydrogen bonds, leading to the formation of inversion dimers which are stacked along the a axis. Intra­molecular N—H⋯N, O—H⋯O and C—H⋯π inter­actions are also present. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Jacob, J.M. Sithambaresan, M. Kurup, M.R.P. 2012-06-01 doi:10.1107/S1600536812022520 International Union of Crystallography en The title compound, C15H14BrN3O2S, adopts an E,E conformation with respect to the azomethine and hydrazinic bonds and exists in the thio­amide form. The two rings in the mol­ecule are twisted away from each other, making a dihedral angle of 69.13 (13)°. In the crystal, mol­ecules are linked through pairs of N—H⋯O and O—H⋯S hydrogen bonds, leading to the formation of inversion dimers which are stacked along the a axis. Intra­molecular N—H⋯N, O—H⋯O and C—H⋯π inter­actions are also present. text/html (2E)-2-(5-Bromo-2-hy­droxy-3-meth­oxy­benzyl­idene)-N-phenyl­hydrazine­carbo­thio­amide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1871 med@iucr.org 1872 1600-5368 3-{2-[(1,3-Benzothia­zol-2-yl)sulfanyl­meth­yl]phen­yl}-4-meth­oxy-5,5-dimethyl­furan-2(5H)-one http://scripts.iucr.org/cgi-bin/paper?im2376 In the title compound, C21H19NO3S2, the dihedral angles formed between the thia­zole ring and the adjacent benzene ring and the other benzene ring are 1.58 (3) and 76.48 (6)°, respectively. The crystal structure features a weak C—H⋯O inter­action. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Duan, A. Yang, H. Zhao, P. You, W. 2012-06-01 doi:10.1107/S1600536812022404 International Union of Crystallography en In the title compound, C21H19NO3S2, the dihedral angles formed between the thia­zole ring and the adjacent benzene ring and the other benzene ring are 1.58 (3) and 76.48 (6)°, respectively. The crystal structure features a weak C—H⋯O inter­action. text/html 3-{2-[(1,3-Benzothia­zol-2-yl)sulfanyl­meth­yl]phen­yl}-4-meth­oxy-5,5-dimethyl­furan-2(5H)-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1854 med@iucr.org 1854 1600-5368 6-Bromo-2-(diprop-2-ynyl­amino)-1H-benzo[de]isoquinoline-1,3(2H)-dione http://scripts.iucr.org/cgi-bin/paper?lh5464 The asymmetric unit of the title compound, C18H11BrN2O2, contains two independent mol­ecules in which the prop-2-ynyl­amino groups have different mutual orientations. In one mol­ecule, the Br atom is disordered over two positions, with refined occupancies of 0.742 (2) and 0.258 (2). http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Lv, J.-S. Wang, J.-L. Zhou, C.-H. 2012-06-01 doi:10.1107/S1600536812022507 International Union of Crystallography en The asymmetric unit of the title compound, C18H11BrN2O2, contains two independent mol­ecules in which the prop-2-ynyl­amino groups have different mutual orientations. In one mol­ecule, the Br atom is disordered over two positions, with refined occupancies of 0.742 (2) and 0.258 (2). text/html 6-Bromo-2-(diprop-2-ynyl­amino)-1H-benzo[de]isoquinoline-1,3(2H)-dione text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1852 med@iucr.org 1852 1600-5368 N1,N4,3,6-Tetra­methyl-1,2,4,5-tetra­zine-1,4-dicarboxamide http://scripts.iucr.org/cgi-bin/paper?lh5475 The asymmetric unit of the title compound, C8H14N6O2, contains two independent mol­ecules. In one mol­ecule, the amide-substituted N atoms of the tetra­zine ring deviate from the plane [maximum deviation = 0.028 (1) Å] through the four other atoms in the ring by 0.350 (2) and 0.344 (2) Å, forming a boat conformation, and the mean planes of the two carboxamide groups form dihedral angles of 10.46 (13) and 20.41 (12)° with the four approximtely planar atoms in the tetra­zine ring. In the other mol­ecule, the amide-substituted N atoms of the tetra­zine ring deviate from the plane [maximum deviation = 0.033 (1) Å] through the four other atoms in the ring by 0.324 (2) and 0.307 (2) Å, forming a boat conformation, and the mean planes of the two carboxamide groups form dihedral angles of 14.66 (11) and 17.08 (10)° with the four approximately planar atoms of the tetra­zine ring. In the crystal, N—H⋯O hydrogen bonds connect mol­ecules to form a two-dimensional network parallel to (1-1-1). Intra­molecular N—H⋯N hydrogen bonds are observed. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Sun, N.-B. Rao, G.-W. Shen, Q. 2012-06-01 doi:10.1107/S1600536812022519 International Union of Crystallography en The asymmetric unit of the title compound, C8H14N6O2, contains two independent mol­ecules. In one mol­ecule, the amide-substituted N atoms of the tetra­zine ring deviate from the plane [maximum deviation = 0.028 (1) Å] through the four other atoms in the ring by 0.350 (2) and 0.344 (2) Å, forming a boat conformation, and the mean planes of the two carboxamide groups form dihedral angles of 10.46 (13) and 20.41 (12)° with the four approximtely planar atoms in the tetra­zine ring. In the other mol­ecule, the amide-substituted N atoms of the tetra­zine ring deviate from the plane [maximum deviation = 0.033 (1) Å] through the four other atoms in the ring by 0.324 (2) and 0.307 (2) Å, forming a boat conformation, and the mean planes of the two carboxamide groups form dihedral angles of 14.66 (11) and 17.08 (10)° with the four approximately planar atoms of the tetra­zine ring. In the crystal, N—H⋯O hydrogen bonds connect mol­ecules to form a two-dimensional network parallel to (1-1-1). Intra­molecular N—H⋯N hydrogen bonds are observed. text/html N1,N4,3,6-Tetra­methyl-1,2,4,5-tetra­zine-1,4-dicarboxamide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1841 med@iucr.org 1842 1600-5368 (1E,4E)-1-(Thio­phen-2-yl)-5-(2,6,6-trimethyl­cyclo­hex-1-en-1-yl)penta-1,4-dien-3-one http://scripts.iucr.org/cgi-bin/paper?ng5270 In the title curcumin–ionone derivative, C18H22OS, the dihedral angle between the thia­zole ring and the mean plane through the cyclo­hexene ring is 5.16 (10)°. The mol­ecule has an E conformation for each of the olefinic bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhang, Y.-L. Xiang, L.-F. Zou, P. Jin, Y.-J. Yang, S.-L. 2012-06-01 doi:10.1107/S1600536812022465 International Union of Crystallography en In the title curcumin–ionone derivative, C18H22OS, the dihedral angle between the thia­zole ring and the mean plane through the cyclo­hexene ring is 5.16 (10)°. The mol­ecule has an E conformation for each of the olefinic bonds. text/html (1E,4E)-1-(Thio­phen-2-yl)-5-(2,6,6-trimethyl­cyclo­hex-1-en-1-yl)penta-1,4-dien-3-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1859 med@iucr.org 1859 1600-5368 2,4,5-Tris(pyridin-4-yl)-4,5-dihydro-1,3-oxazole http://scripts.iucr.org/cgi-bin/paper?pk2402 In the title compound, C18H14N4O, the mol­ecules are disordered about a crystallographic twofold axis, leading to 50:50 disorder of the O- and N-atom sites within the oxazole ring. As a consequence, symmetry-related oxazole C—N and C—O bonds are averaged. The oxazole ring makes a dihedral angle of 6.920 (1)° with the pyridyl ring in the 2-position and 60.960 (2)° with the pyridyl rings in the 4- and 5-positions. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Campos-Gaxiola, J.J. Höpfl, H. Aguirre, G. Parra-Hake, M. 2012-06-01 doi:10.1107/S1600536812022611 International Union of Crystallography en In the title compound, C18H14N4O, the mol­ecules are disordered about a crystallographic twofold axis, leading to 50:50 disorder of the O- and N-atom sites within the oxazole ring. As a consequence, symmetry-related oxazole C—N and C—O bonds are averaged. The oxazole ring makes a dihedral angle of 6.920 (1)° with the pyridyl ring in the 2-position and 60.960 (2)° with the pyridyl rings in the 4- and 5-positions. text/html 2,4,5-Tris(pyridin-4-yl)-4,5-dihydro-1,3-oxazole text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1873 med@iucr.org 1873 1600-5368 2-[2-(2-Bromo­phen­yl)-2-oxoeth­yl]-1λ6,2-benzothia­zole-1,1,3-trione http://scripts.iucr.org/cgi-bin/paper?pk2412 The asymmetric unit of the title compound, C15H10BrNO4S, contains two different conformers in which the benzisothia­zole rings are essentially planar, with r.m.s. deviations of 0.012 and 0.017 Å. The mean planes of the benzene rings form dihedral angles 70.49 (13) and 72.79 (11)° with the benzisothia­zole rings. The orientation of the Br atoms in the two conformers exhibit the most pronounced difference, with opposing orientations in the two mol­ecules. The crystal structure is stabilized by π–π inter­actions between the benzene rings of the benzisothia­zole moieties of one mol­ecule and bromo­benzene rings of the other mol­ecule, with distances between the ring centroids of 3.599 (3) and 3.620 (3) Å, respectively. The crystal packing is further consolidated by pairs of weak inter­molecular C—H⋯O hydrogen bonds, which form inversion dimers. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Sattar, N. Siddiqui, H.L. Siddiqui, W.A. Akram, M. Parvez, M. 2012-06-01 doi:10.1107/S1600536812022428 International Union of Crystallography en The asymmetric unit of the title compound, C15H10BrNO4S, contains two different conformers in which the benzisothia­zole rings are essentially planar, with r.m.s. deviations of 0.012 and 0.017 Å. The mean planes of the benzene rings form dihedral angles 70.49 (13) and 72.79 (11)° with the benzisothia­zole rings. The orientation of the Br atoms in the two conformers exhibit the most pronounced difference, with opposing orientations in the two mol­ecules. The crystal structure is stabilized by π–π inter­actions between the benzene rings of the benzisothia­zole moieties of one mol­ecule and bromo­benzene rings of the other mol­ecule, with distances between the ring centroids of 3.599 (3) and 3.620 (3) Å, respectively. The crystal packing is further consolidated by pairs of weak inter­molecular C—H⋯O hydrogen bonds, which form inversion dimers. text/html 2-[2-(2-Bromo­phen­yl)-2-oxoeth­yl]-1λ6,2-benzothia­zole-1,1,3-trione text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1889 med@iucr.org 1890 1600-5368 N-(5-Chloro-1,3-thia­zol-2-yl)-2,4-difluoro­benzamide http://scripts.iucr.org/cgi-bin/paper?rk2350 The title compound, C10H5ClF2N2OS, was obtained by linking an amino heterocycle and a substituted benzoyl chloride. The dihedral angle between the two rings is 41.2 (2)° and the equalization of the amide C—N bond lengths reveals the existence of conjugation between the benzene ring and the thia­zole unit. In the crystal, pairs of N—H⋯N hydrogen bonds link mol­ecules into inversion dimers. Non-classical C—H⋯F and C—H⋯O hydrogen bonds stabilize the crystal structure. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Liu, X.-W. Li, J.-Y. Zhang, H. Yang, Y.-J. Zhang, J.-Y. 2012-06-01 doi:10.1107/S1600536812022477 International Union of Crystallography en The title compound, C10H5ClF2N2OS, was obtained by linking an amino heterocycle and a substituted benzoyl chloride. The dihedral angle between the two rings is 41.2 (2)° and the equalization of the amide C—N bond lengths reveals the existence of conjugation between the benzene ring and the thia­zole unit. In the crystal, pairs of N—H⋯N hydrogen bonds link mol­ecules into inversion dimers. Non-classical C—H⋯F and C—H⋯O hydrogen bonds stabilize the crystal structure. text/html N-(5-Chloro-1,3-thia­zol-2-yl)-2,4-difluoro­benzamide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1857 med@iucr.org 1857 1600-5368 Poly[(μ2-benzene-1,3-dicarboxyl­ato-κ2O1:O3){μ2-1,2-bis­[(1H-imidazol-1-yl)meth­yl]benzene-κ2N3:N3′}zinc] http://scripts.iucr.org/cgi-bin/paper?rz2755 In the two-dimensional title coordination polymer, [Zn(C8H4O4)(C14H14N4)]n, the ZnII atom adopts a distorted tetra­hedral geometry, being ligated by two O atoms from two different benzene-1,3-dicarboxyl­ate dianions and two N atoms from two symmetry-related 1,2-bis­(imidazol-1-ylmeth­yl)benzene mol­ecules. The dihedral angles between the imidazole rings and the benzene ring in the neutral ligand are 76.31 (13) and 85.33 (15)°. The ZnII atoms are bridged by dicarboxyl­ate ligands, forming chains parallel to the a axis, which are further linked by 1,2-bis­(imidazol-1-ylmeth­yl)benzene mol­ecules, generating a two-dimensional layer structure parallel to the ac plane. The crystal structure is enforced by intra­layer and inter­layer C—H⋯O hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Chen, H. Xu, H. 2012-06-01 doi:10.1107/S1600536812022544 International Union of Crystallography en In the two-dimensional title coordination polymer, [Zn(C8H4O4)(C14H14N4)]n, the ZnII atom adopts a distorted tetra­hedral geometry, being ligated by two O atoms from two different benzene-1,3-dicarboxyl­ate dianions and two N atoms from two symmetry-related 1,2-bis­(imidazol-1-ylmeth­yl)benzene mol­ecules. The dihedral angles between the imidazole rings and the benzene ring in the neutral ligand are 76.31 (13) and 85.33 (15)°. The ZnII atoms are bridged by dicarboxyl­ate ligands, forming chains parallel to the a axis, which are further linked by 1,2-bis­(imidazol-1-ylmeth­yl)benzene mol­ecules, generating a two-dimensional layer structure parallel to the ac plane. The crystal structure is enforced by intra­layer and inter­layer C—H⋯O hydrogen bonds. text/html Poly[(μ2-benzene-1,3-dicarboxyl­ato-κ2O1:O3){μ2-1,2-bis­[(1H-imidazol-1-yl)meth­yl]benzene-κ2N3:N3′}zinc] text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 826 med@iucr.org 826 1600-5368 Tetra-μ3-iodido-tetra­kis­{[ethyl 2-(1H-benzimidazol-1-yl)acetate-κN3]copper(I)} http://scripts.iucr.org/cgi-bin/paper?rz2757 The complex mol­ecule of the tetra­nuclear cubane-type title compound, [Cu4I4(C11H12N2O2)4], has crystallographically imposed fourfold inversion symmetry. The CuI ions are coordinated in a distorted tetra­hedral geometry by an N atom of a benzimidazole ring system and three μ3-iodide ions, forming a Cu4I4 core. In the crystal, complex mol­ecules are connected into a three-dimensional network by C—H⋯O hydrogen bonds involving H and O atoms of adjacent eth­oxy­carbonyl groups. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Yang, L. Zhang, Z. 2012-06-01 doi:10.1107/S160053681202257X International Union of Crystallography en The complex mol­ecule of the tetra­nuclear cubane-type title compound, [Cu4I4(C11H12N2O2)4], has crystallographically imposed fourfold inversion symmetry. The CuI ions are coordinated in a distorted tetra­hedral geometry by an N atom of a benzimidazole ring system and three μ3-iodide ions, forming a Cu4I4 core. In the crystal, complex mol­ecules are connected into a three-dimensional network by C—H⋯O hydrogen bonds involving H and O atoms of adjacent eth­oxy­carbonyl groups. text/html Tetra-μ3-iodido-tetra­kis­{[ethyl 2-(1H-benzimidazol-1-yl)acetate-κN3]copper(I)} text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 796 med@iucr.org 796 1600-5368 Bis(2-amino-1,3-benzothia­zol-3-ium) bis­(7-oxabicyclo­[2.2.1]heptane-2,3-dicarboxyl­ato)cadmate hexa­hydrate http://scripts.iucr.org/cgi-bin/paper?vn2038 In the structure of the title complex, (C7H7N2S)2[Cd(C8H8O5)2]·6H2O, the CdII atom is located on an inversion center and is O,O′,O′′-chelated by two symmetry-related 7-oxabicyclo­[2.2.1]heptane-2,3-dicarboxyl­ate ligands in a distorted octa­hedral geometry. The 2-amino­benzothia­zolium cation links with the Cd complex anion via N—H⋯O hydrogen bonding. Extensive O—H⋯O and N—H⋯O hydrogen bonds involving lattice water mol­ecules occur in the crystal structure. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhang, F. Lin, Q.-Y. Chen, L.-L. Ke, J.-G. 2012-06-01 doi:10.1107/S1600536812022593 International Union of Crystallography en In the structure of the title complex, (C7H7N2S)2[Cd(C8H8O5)2]·6H2O, the CdII atom is located on an inversion center and is O,O′,O′′-chelated by two symmetry-related 7-oxabicyclo­[2.2.1]heptane-2,3-dicarboxyl­ate ligands in a distorted octa­hedral geometry. The 2-amino­benzothia­zolium cation links with the Cd complex anion via N—H⋯O hydrogen bonding. Extensive O—H⋯O and N—H⋯O hydrogen bonds involving lattice water mol­ecules occur in the crystal structure. text/html Bis(2-amino-1,3-benzothia­zol-3-ium) bis­(7-oxabicyclo­[2.2.1]heptane-2,3-dicarboxyl­ato)cadmate hexa­hydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 818 med@iucr.org 818 1600-5368 (3R,4S)-3,4,8-Trihy­droxy-1,2,3,4-tetra­hydro­naphthalen-1-one monohydrate from Embellisia eureka http://scripts.iucr.org/cgi-bin/paper?xu5544 In the title hydrate, C10H10O4·H2O, the six-membered aliphatic ring that is fused to the benzene ring has a sofa shape, with the hy­droxy group in the 3-position (that represents the sofa back) of the aliphatic ring occupying a quasi-axial position. The hy­droxy group of the aromatic ring is hydrogen-bond donor to the carbonyl O atom; other O—H⋯O hydrogen bonds link the organic mol­ecules and the water mol­ecules into a three-dimensional network. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Ouchbani, T. Zouihri, H. Essassi, E.M. Proksch, P. Ng, S.W. 2012-06-01 doi:10.1107/S1600536812022623 International Union of Crystallography en In the title hydrate, C10H10O4·H2O, the six-membered aliphatic ring that is fused to the benzene ring has a sofa shape, with the hy­droxy group in the 3-position (that represents the sofa back) of the aliphatic ring occupying a quasi-axial position. The hy­droxy group of the aromatic ring is hydrogen-bond donor to the carbonyl O atom; other O—H⋯O hydrogen bonds link the organic mol­ecules and the water mol­ecules into a three-dimensional network. text/html (3R,4S)-3,4,8-Trihy­droxy-1,2,3,4-tetra­hydro­naphthalen-1-one monohydrate from Embellisia eureka text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1874 med@iucr.org 1874 1600-5368 Nickel alendronate http://scripts.iucr.org/cgi-bin/paper?zj2074 The title compound {sys­tematic name: bis(μ2-dihydrogen 4-aza­niumyl-1-hy­droxy­butane-1,1-di­phos­pho­n­ato)bis­[aqua­(dihydrogen 4-aza­nium­yl-1-hy­droxy­butane-1,1-diphospho­n­ato)nickel(II)] dihydrate}, [Ni2(C4H12NO7P2)4(H2O)2]·2H2O, was synthesiized under hydro­thermal conditions. Its structure is isotypic with the CoII analogue. The crystal structure is built up from centrosymmetric dinuclear complex mol­ecules and the structure is reinforced by a net of inter­molecular O—H⋯O and N—H⋯O hydrogen bonds. One water mol­ecule is bound to the NiII atom in the octahedral coordination sphere, while the second is part of the inter­molecular hydrogen-bond system. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Sikorska, M. Gazda, M. Chojnacki, J. 2012-06-01 doi:10.1107/S1600536812022532 International Union of Crystallography en The title compound {sys­tematic name: bis(μ2-dihydrogen 4-aza­niumyl-1-hy­droxy­butane-1,1-di­phos­pho­n­ato)bis­[aqua­(dihydrogen 4-aza­nium­yl-1-hy­droxy­butane-1,1-diphospho­n­ato)nickel(II)] dihydrate}, [Ni2(C4H12NO7P2)4(H2O)2]·2H2O, was synthesiized under hydro­thermal conditions. Its structure is isotypic with the CoII analogue. The crystal structure is built up from centrosymmetric dinuclear complex mol­ecules and the structure is reinforced by a net of inter­molecular O—H⋯O and N—H⋯O hydrogen bonds. One water mol­ecule is bound to the NiII atom in the octahedral coordination sphere, while the second is part of the inter­molecular hydrogen-bond system. text/html Nickel alendronate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 820 med@iucr.org 821 1600-5368 5-Methyl-3,3-bis­(4-methyl­piperazin-1-yl)-1-[2-(4-methyl­piperazin-1-yl)eth­yl]indolin-2-one http://scripts.iucr.org/cgi-bin/paper?zj2076 In the title compound, C26H43N7O, each piperazine ring adopts a chair conformation. Two 1-methyl­piperazine rings bond to one Csp3 of the pyrrole ring via the piperazine N atoms, while the third one links to the N atom of the indolin-2-one unit through a flexible ethyl group with an almost syn conformation. In the crystal, mol­ecules are connected through methyl­ene–carbonyl C—H⋯O inter­actions into an infinite chain along the c axis. The almost parallel arrays are stacked, forming a three-dimensional framework. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Lin, H.-H. Zheng, X.-L. Cao, S.-L. 2012-06-01 doi:10.1107/S1600536812022416 International Union of Crystallography en In the title compound, C26H43N7O, each piperazine ring adopts a chair conformation. Two 1-methyl­piperazine rings bond to one Csp3 of the pyrrole ring via the piperazine N atoms, while the third one links to the N atom of the indolin-2-one unit through a flexible ethyl group with an almost syn conformation. In the crystal, mol­ecules are connected through methyl­ene–carbonyl C—H⋯O inter­actions into an infinite chain along the c axis. The almost parallel arrays are stacked, forming a three-dimensional framework. text/html 5-Methyl-3,3-bis­(4-methyl­piperazin-1-yl)-1-[2-(4-methyl­piperazin-1-yl)eth­yl]indolin-2-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1855 med@iucr.org 1855 1600-5368 9-(4-Bromo­but­yl)-9H-carbazole http://scripts.iucr.org/cgi-bin/paper?zs2201 In the title compound, C16H16BrN, the tricyclic carbazole system is essentially planar (r.m.s. deviation of all non-H atoms = 0.010 Å). The dihedral angle between the two outer carbazole rings is 1.1 (3)°. There are no directional inter­molecular contacts in the crystal packing. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Moreno-Fuquen, R. Grande, C. Advincula, R.C. Tenorio, J.C. Ellena, J. 2012-06-01 doi:10.1107/S1600536812022398 International Union of Crystallography en In the title compound, C16H16BrN, the tricyclic carbazole system is essentially planar (r.m.s. deviation of all non-H atoms = 0.010 Å). The dihedral angle between the two outer carbazole rings is 1.1 (3)°. There are no directional inter­molecular contacts in the crystal packing. text/html 9-(4-Bromo­but­yl)-9H-carbazole text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1853 med@iucr.org 1853 1600-5368 (1E,4E)-1-(2-Nitro­phen­yl)-5-(2,6,6-trimethyl­cyclo­hex-1-en-1-yl)penta-1,4-dien-3-one http://scripts.iucr.org/cgi-bin/paper?zs2210 In the title curcumin–ionone derivative, C20H23NO3, the dihedral angle between the cyclo­hexene and benzene rings is 21.03 (8)°, with both double bonds in the inter­linking olefinic chain adopting E conformations. Two of the methyl­ene groups of the β-ionone ring are disordered over two sets of sites with occupancy ratios of 0.50:0.50 and 0.60:0.40. In the crystal, mol­ecules are linked by weak C—H⋯O hydrogen bonds into zigzag chains extending along the b axis. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zou, P. Jin, Y.-J. Xiang, L.-F. Sun, D.-P. Yang, S.-L. 2012-06-01 doi:10.1107/S1600536812022453 International Union of Crystallography en In the title curcumin–ionone derivative, C20H23NO3, the dihedral angle between the cyclo­hexene and benzene rings is 21.03 (8)°, with both double bonds in the inter­linking olefinic chain adopting E conformations. Two of the methyl­ene groups of the β-ionone ring are disordered over two sets of sites with occupancy ratios of 0.50:0.50 and 0.60:0.40. In the crystal, mol­ecules are linked by weak C—H⋯O hydrogen bonds into zigzag chains extending along the b axis. text/html (1E,4E)-1-(2-Nitro­phen­yl)-5-(2,6,6-trimethyl­cyclo­hex-1-en-1-yl)penta-1,4-dien-3-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1858 med@iucr.org 1858 1600-5368 N-(Anthracen-9-ylmeth­yl)adamantan-1-amine http://scripts.iucr.org/cgi-bin/paper?aa2056 In the crystal stucture of the of the title compound, C25H27N, stong π–π inter­actions are found between adjacent anthracene fragments, with a shortest centroid–centroid distance of 3.5750 (9) Å. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Fan, W.-Q. Chen, F.-X. 2012-06-01 doi:10.1107/S1600536812022106 International Union of Crystallography en In the crystal stucture of the of the title compound, C25H27N, stong π–π inter­actions are found between adjacent anthracene fragments, with a shortest centroid–centroid distance of 3.5750 (9) Å. text/html N-(Anthracen-9-ylmeth­yl)adamantan-1-amine text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1831 med@iucr.org 1831 1600-5368 {5,10,15,20-Tetra­kis[4-(hex­yloxy)phen­yl]porphyrinato}nickel(II) http://scripts.iucr.org/cgi-bin/paper?bt5904 The mol­ecule of the title compound, [Ni(C68H76N4O4)], is located on a crystallographic inversion center. The Ni—N distances within the square-shaped coordination environment are 1.951 (2) and 1.954 (2) Å. Three terminal C atoms in one of the hexyl groups are disordered over two sets of sites, with site-occupancy factors of 0.615 (13) and 0.385 (13). http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Wang, Y.-F. Zhao, H.-B. Chen, L. Yang, D.-L. Wang, B.-Y. 2012-06-01 doi:10.1107/S160053681202226X International Union of Crystallography en The mol­ecule of the title compound, [Ni(C68H76N4O4)], is located on a crystallographic inversion center. The Ni—N distances within the square-shaped coordination environment are 1.951 (2) and 1.954 (2) Å. Three terminal C atoms in one of the hexyl groups are disordered over two sets of sites, with site-occupancy factors of 0.615 (13) and 0.385 (13). text/html {5,10,15,20-Tetra­kis[4-(hex­yloxy)phen­yl]porphyrinato}nickel(II) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 814 med@iucr.org 814 1600-5368 1-{[(2,3-Dihydro-1H-inden-2-yl)­oxy]meth­yl}quinazoline-2,4(1H,3H)-dione http://scripts.iucr.org/cgi-bin/paper?cv5291 In the title mol­ecule, C18H16N2O3, the five-membered ring has an envelope conformation, with the substituted C atom deviating by 0.342 (4) Å from the mean plane P calculated for the remainder of the non-H atoms of the 2,3-dihydro-1H-indene fragment. The mean planes of quinazoline-2,4(1H,3H)-dione fragment and P form a dihedral angle of 59.08 (4)°. In the crystal, pairs of N—H⋯O hydrogen bonds link mol­ecules into inversion dimers, and weak C—H⋯O hydrogen bonds and π–π inter­actions between the benzene rings of the quinazoline ring systems [centroid–centroid distance = 3.538 (3) Å] further consolidate the packing. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 El-Brollosy, N.R. Dege, N. Demirtaş, G. Attia, M.I. El-Emam, A.A. Büyükgüngör, O. 2012-06-01 doi:10.1107/S1600536812022350 International Union of Crystallography en In the title mol­ecule, C18H16N2O3, the five-membered ring has an envelope conformation, with the substituted C atom deviating by 0.342 (4) Å from the mean plane P calculated for the remainder of the non-H atoms of the 2,3-dihydro-1H-indene fragment. The mean planes of quinazoline-2,4(1H,3H)-dione fragment and P form a dihedral angle of 59.08 (4)°. In the crystal, pairs of N—H⋯O hydrogen bonds link mol­ecules into inversion dimers, and weak C—H⋯O hydrogen bonds and π–π inter­actions between the benzene rings of the quinazoline ring systems [centroid–centroid distance = 3.538 (3) Å] further consolidate the packing. text/html 1-{[(2,3-Dihydro-1H-inden-2-yl)­oxy]meth­yl}quinazoline-2,4(1H,3H)-dione text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1866 med@iucr.org 1867 1600-5368 3-Amino-N-benzyl-6-(4-fluoro­phen­yl)thieno[2,3-b]pyridine-2-carboxamide http://scripts.iucr.org/cgi-bin/paper?ds2191 In the title compound, C21H16FN3OS, the thieno[2,3-b]pyridine system forms dihedral angles of 10.57 (12) and 83.87 (5)° with the fluoro­phenyl ring at the 6-position and the phenyl ring of the benzyl group, respectively. In the crystal, mol­ecules are linked by weak N—H⋯N anf N—H⋯O hydrogen bonds and π–π stacking inter­actions involving fluoro­phenyl rings of adjacent mol­ecules, with a centroid–centroid distance of 3.648 (10) Å. In addition, intra­molecular N—H⋯S and N—H⋯O hydrogen bonds contribute to the stability of the mol­ecular conformation. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhao, J.-N. Yang, S.-Y. Yang, L. 2012-06-01 doi:10.1107/S160053681202212X International Union of Crystallography en In the title compound, C21H16FN3OS, the thieno[2,3-b]pyridine system forms dihedral angles of 10.57 (12) and 83.87 (5)° with the fluoro­phenyl ring at the 6-position and the phenyl ring of the benzyl group, respectively. In the crystal, mol­ecules are linked by weak N—H⋯N anf N—H⋯O hydrogen bonds and π–π stacking inter­actions involving fluoro­phenyl rings of adjacent mol­ecules, with a centroid–centroid distance of 3.648 (10) Å. In addition, intra­molecular N—H⋯S and N—H⋯O hydrogen bonds contribute to the stability of the mol­ecular conformation. text/html 3-Amino-N-benzyl-6-(4-fluoro­phen­yl)thieno[2,3-b]pyridine-2-carboxamide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1823 med@iucr.org 1823 1600-5368 2-Amino-N′-phenyl­benzohydrazide http://scripts.iucr.org/cgi-bin/paper?ds2196 In the title compound, C13H13N3O, the NNCO unit forms dihedral angles of 35.8 (1) and 84.0 (1)° with the benzene and phenyl rings, respectively. The dihedral angles between the aromatic rings is 61.2 (1)°. An intra­molecular N—H⋯O hydrogen bond occurs. In the crystal, mol­ecules are linked by weak N—H⋯O hydrogen bonds into C(4) chains parallel to the c axis. Neighbouring chains are linked by weak N—H⋯N hydrogen bonds, forming R44(20) rings, and resulting in the formation of a two-dimensional network lying parallel to (010). The packing also features π–π stacking inter­actions between phenyl rings [centroid–centroid distance = 3.803 (2) Å]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Kesternich, V. Gahona, P. Pérez-Fehrmann, M. Brito, I. López-Rodríguez, M. 2012-06-01 doi:10.1107/S1600536812022362 International Union of Crystallography en In the title compound, C13H13N3O, the NNCO unit forms dihedral angles of 35.8 (1) and 84.0 (1)° with the benzene and phenyl rings, respectively. The dihedral angles between the aromatic rings is 61.2 (1)°. An intra­molecular N—H⋯O hydrogen bond occurs. In the crystal, mol­ecules are linked by weak N—H⋯O hydrogen bonds into C(4) chains parallel to the c axis. Neighbouring chains are linked by weak N—H⋯N hydrogen bonds, forming R44(20) rings, and resulting in the formation of a two-dimensional network lying parallel to (010). The packing also features π–π stacking inter­actions between phenyl rings [centroid–centroid distance = 3.803 (2) Å]. text/html 2-Amino-N′-phenyl­benzohydrazide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1847 med@iucr.org 1847 1600-5368 2-[(Diisopropyl­thio­phosphor­yl)amino]­pyridinium tetra­fluoro­borate http://scripts.iucr.org/cgi-bin/paper?ez2293 The title compound, C11H20N2PS+·BF4−, is a salt of 2-(diisopropyl­thio­phospho­ryl­amino)­pyridine, a chelating bidentate ligand that furnishes an S atom as a soft donor and a pyridine N atom as a hard atom for transition-metal complexation. The title salt crystallizes with two formula units in the asymmetric unit. The two independent cations are protonated at the pyridine N atoms and have the S atoms syn-oriented to them so as to form bent intra­molecular N—H⋯S hydrogen bonds, one of which one is bifurcated by involving also an N—H⋯F inter­action. The phospho­ryl­amino NH groups form near linear hydrogen bonds to proximal tetra­fluoro­borate anions. Five weak C—H⋯F and three weak C—H⋯S inter­actions link the constituents into a three-dimensional framework. As a result of the crystal packing, the two cations differ notably in conformation, as can be seen from the S—P—N—C torsion angles of −18.7 (1)° in the first and −35.1 (1)° in the second cation. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Holzhacker, C. Kirchner, K. Mereiter, K. 2012-06-01 doi:10.1107/S1600536812022295 International Union of Crystallography en The title compound, C11H20N2PS+·BF4−, is a salt of 2-(diisopropyl­thio­phospho­ryl­amino)­pyridine, a chelating bidentate ligand that furnishes an S atom as a soft donor and a pyridine N atom as a hard atom for transition-metal complexation. The title salt crystallizes with two formula units in the asymmetric unit. The two independent cations are protonated at the pyridine N atoms and have the S atoms syn-oriented to them so as to form bent intra­molecular N—H⋯S hydrogen bonds, one of which one is bifurcated by involving also an N—H⋯F inter­action. The phospho­ryl­amino NH groups form near linear hydrogen bonds to proximal tetra­fluoro­borate anions. Five weak C—H⋯F and three weak C—H⋯S inter­actions link the constituents into a three-dimensional framework. As a result of the crystal packing, the two cations differ notably in conformation, as can be seen from the S—P—N—C torsion angles of −18.7 (1)° in the first and −35.1 (1)° in the second cation. text/html 2-[(Diisopropyl­thio­phosphor­yl)amino]­pyridinium tetra­fluoro­borate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1835 med@iucr.org 1836 1600-5368 (1E,2E)-2-Methyl-3-phenyl­acryl­aldehyde thio­semicarbazone http://scripts.iucr.org/cgi-bin/paper?ff2068 In the crystal structure of the title compound, C11H13N3S, mol­ecules form centrosymmetric synthons with an R22(8) graph-set motif, linked by pairs of N—H⋯S hydrogen bonds. The synthons are connected through further N—H⋯S hydrogen bonds, extending the packing to form a two-dimensional network lying parallel to (001). In addition, C—H⋯π inter­actions are observed. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Mendoza-Meroño, R. García-Granda, S. 2012-06-01 doi:10.1107/S1600536812022386 International Union of Crystallography en In the crystal structure of the title compound, C11H13N3S, mol­ecules form centrosymmetric synthons with an R22(8) graph-set motif, linked by pairs of N—H⋯S hydrogen bonds. The synthons are connected through further N—H⋯S hydrogen bonds, extending the packing to form a two-dimensional network lying parallel to (001). In addition, C—H⋯π inter­actions are observed. text/html (1E,2E)-2-Methyl-3-phenyl­acryl­aldehyde thio­semicarbazone text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1840 med@iucr.org 1840 1600-5368 Methyl 2-{6-[(1-meth­oxy-1-oxopropan-2-yl)amino­carbon­yl]pyridine-2-carboxamido}­propano­ate http://scripts.iucr.org/cgi-bin/paper?hb6780 In the title compound, C15H19N3O6, the amide planes are inclined at dihedral angles of 0.8 (6) and 12.1 (3)° with respect to the central pyridine ring. The mean planes of the corresponding methyl acetate groups form dihedral angles of 41.76 (13) and 86.48 (15)°, respectively with the mean plane of pyridine ring. A pair of weak intra­molecular N—H⋯N hydrogen bonds generate an S(5)S(5) ring motif in the mol­ecule. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds into [001] chains. The chains are cross-linked by C—H⋯O hydrogen bonds into layers lying parallel to bc plane. The crystal packing also features a C—H⋯π inter­action. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Al-Omar, M.A. Amr, A.-G.E. Ghabbour, H.A. Chia, T.S. Fun, H.-K. 2012-06-01 doi:10.1107/S1600536812022258 International Union of Crystallography en In the title compound, C15H19N3O6, the amide planes are inclined at dihedral angles of 0.8 (6) and 12.1 (3)° with respect to the central pyridine ring. The mean planes of the corresponding methyl acetate groups form dihedral angles of 41.76 (13) and 86.48 (15)°, respectively with the mean plane of pyridine ring. A pair of weak intra­molecular N—H⋯N hydrogen bonds generate an S(5)S(5) ring motif in the mol­ecule. In the crystal, mol­ecules are linked by N—H⋯O hydrogen bonds into [001] chains. The chains are cross-linked by C—H⋯O hydrogen bonds into layers lying parallel to bc plane. The crystal packing also features a C—H⋯π inter­action. text/html Methyl 2-{6-[(1-meth­oxy-1-oxopropan-2-yl)amino­carbon­yl]pyridine-2-carboxamido}­propano­ate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1837 med@iucr.org 1838 1600-5368 Ethyl 1-phenyl-2-[4-(trifluoro­meth­yl)phen­yl]-1H-benzimidazole-5-carboxyl­ate http://scripts.iucr.org/cgi-bin/paper?hb6782 The asymmetric unit of the title compound, C23H17F3N2O2, contains two mol­ecules. In one of the mol­ecules, the phenyl and triflouromethyl-substituted benzene rings form dihedral angles of 52.05 (8) and 33.70 (8)°, respectively, with the benzimidazole ring system, while the dihedral angle between them is 58.24 (10)°. The corresponding values in the other mol­ecule are 58.40 (8), 25.90 (8) and 60.83 (10)°, respectively. In the crystal, mol­ecules are linked into chains along [100] by C—H⋯O and C—H⋯N hydrogen bonds. Aromatic π–π stacking inter­actions [centroid–centroid distance = 3.6700 (12) Å] also occur. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Yoon, Y.K. Ali, M.A. Choon, T.S. Arshad, S. Razak, I.A. 2012-06-01 doi:10.1107/S1600536812022210 International Union of Crystallography en The asymmetric unit of the title compound, C23H17F3N2O2, contains two mol­ecules. In one of the mol­ecules, the phenyl and triflouromethyl-substituted benzene rings form dihedral angles of 52.05 (8) and 33.70 (8)°, respectively, with the benzimidazole ring system, while the dihedral angle between them is 58.24 (10)°. The corresponding values in the other mol­ecule are 58.40 (8), 25.90 (8) and 60.83 (10)°, respectively. In the crystal, mol­ecules are linked into chains along [100] by C—H⋯O and C—H⋯N hydrogen bonds. Aromatic π–π stacking inter­actions [centroid–centroid distance = 3.6700 (12) Å] also occur. text/html Ethyl 1-phenyl-2-[4-(trifluoro­meth­yl)phen­yl]-1H-benzimidazole-5-carboxyl­ate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1864 med@iucr.org 1865 1600-5368 2-{[(2-Hy­droxy-3,5-dimethyl­benz­yl)(meth­yl)amino]­meth­yl}-4,6-dimethyl­phenol http://scripts.iucr.org/cgi-bin/paper?hb6793 In the title compound, C19H25NO2, the dihedral angle between the benzene rings is 53.15 (8)°. One of the –OH groups forms an intra­molecular O—H⋯N link, generating an S(6) ring. The other –OH group forms an inter­molecular O—H⋯N hydrogen bond in the crystal, generating centrosymmetric R22(20) loops. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Veranitisagul, C. Wattanathana, W. Kaewvilai, A. Duangthongyou, T. Laobuthee, A. Koonsaeng, N. 2012-06-01 doi:10.1107/S1600536812022180 International Union of Crystallography en In the title compound, C19H25NO2, the dihedral angle between the benzene rings is 53.15 (8)°. One of the –OH groups forms an intra­molecular O—H⋯N link, generating an S(6) ring. The other –OH group forms an inter­molecular O—H⋯N hydrogen bond in the crystal, generating centrosymmetric R22(20) loops. text/html 2-{[(2-Hy­droxy-3,5-dimethyl­benz­yl)(meth­yl)amino]­meth­yl}-4,6-dimethyl­phenol text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1826 med@iucr.org 1826 1600-5368 A bis-calixarene from olefin metathesis http://scripts.iucr.org/cgi-bin/paper?hg5194 A ring-closing olefin metathesis reaction of tetra­kis­(all­yl­oxy)calix[4]arene gave the bis­ calixarene, (15E,40E,60E)-65,74-bis­(prop-2-en-1-yl­oxy)-13,18,38,43,58,63-hexa­oxado­deca­cyclo­[28.26.8.720,36.111,45.151,55.05,57.07,12.019,24.026,64.032,37.044,49.168,72]tetra­hepta­conta-1,3,5(57),7,9,11,15,19(24),20,22,26,28,30(64),32,34,36,40,44(49),45,47,51,53,55(65),60,68,70,72(74)-hepta­cosa­ene, C74H68O8. It is a cage formed from two calix[4]arene units joined by butenyl groups at three of the O atoms on the narrow rim. The fourth O atom on each calixarene unit is joined with an allyl group. Each of the calix[4]arene units has a flattened cone conformation in which the all­yloxy-substituted aryl group and the opposite aryl group are close together and almost parallel [dihedral angle between planes = 1.09 (11)°], and the other two aryl groups are splayed outward [dihedral angle between planes = 79.53 (11)°]. No guest mol­ecule (e.g. solvent) was observed within the cage. The alkene C atoms of one of the links between the calixarene moieties are disordered over two orientations with occupancies of 0.533 (9) and 0.467 (9). http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Hailu, S.T. Butcher, R.J. Hudrlik, P.F. Hudrlik, A.M. 2012-06-01 doi:10.1107/S1600536812022325 International Union of Crystallography en A ring-closing olefin metathesis reaction of tetra­kis­(all­yl­oxy)calix[4]arene gave the bis­ calixarene, (15E,40E,60E)-65,74-bis­(prop-2-en-1-yl­oxy)-13,18,38,43,58,63-hexa­oxado­deca­cyclo­[28.26.8.720,36.111,45.151,55.05,57.07,12.019,24.026,64.032,37.044,49.168,72]tetra­hepta­conta-1,3,5(57),7,9,11,15,19(24),20,22,26,28,30(64),32,34,36,40,44(49),45,47,51,53,55(65),60,68,70,72(74)-hepta­cosa­ene, C74H68O8. It is a cage formed from two calix[4]arene units joined by butenyl groups at three of the O atoms on the narrow rim. The fourth O atom on each calixarene unit is joined with an allyl group. Each of the calix[4]arene units has a flattened cone conformation in which the all­yloxy-substituted aryl group and the opposite aryl group are close together and almost parallel [dihedral angle between planes = 1.09 (11)°], and the other two aryl groups are splayed outward [dihedral angle between planes = 79.53 (11)°]. No guest mol­ecule (e.g. solvent) was observed within the cage. The alkene C atoms of one of the links between the calixarene moieties are disordered over two orientations with occupancies of 0.533 (9) and 0.467 (9). text/html A bis-calixarene from olefin metathesis text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1833 med@iucr.org 1834 1600-5368 Aqua­(2,6-dihy­droxy­benzoato-κO1)bis­(1,10-phenanthroline-κ2N,N′)manganese(II) 2,6-dihy­droxy­benzoate hemihydrate http://scripts.iucr.org/cgi-bin/paper?hy2545 In the complex cation of the title compound, [Mn(C7H5O4)(C12H8N2)2(H2O)](C7H5O4)·0.5H2O, the MnII atom has a six-coordinate octa­hedral environment defined by one carboxyl­ate O atom belonging to a 2,6-dihy­droxy­benzoate (DHB) ligand, four N atoms from two chelating 1,10-phenanthroline mol­ecules and one water mol­ecule. The lattice water mol­ecule lies on a twofold rotation axis. Intra­molecular O—H⋯O hydrogen bonds are present in the DHB anions and complex cations. Inter­molecular O—H⋯O hydrogen bonds link two cations, two anions and one water mol­ecule into a dimer. π–π inter­actions between the pyridine and benzene rings and between the benzene rings are also observed [centroid–centroid distances = 3.7774 (16), 3.7912 (16) and 3.7310 (17) Å]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Li, Q. He, L. Jin, H. 2012-06-01 doi:10.1107/S1600536812022155 International Union of Crystallography en In the complex cation of the title compound, [Mn(C7H5O4)(C12H8N2)2(H2O)](C7H5O4)·0.5H2O, the MnII atom has a six-coordinate octa­hedral environment defined by one carboxyl­ate O atom belonging to a 2,6-dihy­droxy­benzoate (DHB) ligand, four N atoms from two chelating 1,10-phenanthroline mol­ecules and one water mol­ecule. The lattice water mol­ecule lies on a twofold rotation axis. Intra­molecular O—H⋯O hydrogen bonds are present in the DHB anions and complex cations. Inter­molecular O—H⋯O hydrogen bonds link two cations, two anions and one water mol­ecule into a dimer. π–π inter­actions between the pyridine and benzene rings and between the benzene rings are also observed [centroid–centroid distances = 3.7774 (16), 3.7912 (16) and 3.7310 (17) Å]. text/html Aqua­(2,6-dihy­droxy­benzoato-κO1)bis­(1,10-phenanthroline-κ2N,N′)manganese(II) 2,6-dihy­droxy­benzoate hemihydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 798 med@iucr.org 798 1600-5368 (R)-2-[(Dimethyl­amino)­meth­yl]-1,1′-bis­(diphenyl­phosphinothio­yl)ferrocene dichloromethane monsolvate http://scripts.iucr.org/cgi-bin/paper?im2377 In the title compound, [Fe(C20H21NPS)(C17H14PS)]·CH2Cl2, both cyclo­penta­dienyl (Cp) rings constituting the ferrocene unit are substituted by a sulfur-protected diphenyl­phosphine. One of the Cp ligands is additionally substituted by a dimethyl­amino­methyl group causing the chirality of the mol­ecule. Surprisingly, although the synthetic procedure yielded the title compound as a racemic mixture, the reported crystal is enanti­omerically pure with the R absolute configuration. The dimethyl­amino group is exo with respect to the Cp ring. Both diphenyl­thio­phosphine groups are trans with respect to the centroid–Fe–centroid direction. Weak intra­molecular C—H⋯S and C—H⋯π inter­actions between symmetry-related mol­ecules are observed. The contribution of the disordered solvent was removed from the refinement using SQUEEZE in PLATON [Spek (2009). Acta Cryst. D65, 148–155]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Philippe, E. Manoury, E. Daran, J.-C. 2012-06-01 doi:10.1107/S1600536812022301 International Union of Crystallography en In the title compound, [Fe(C20H21NPS)(C17H14PS)]·CH2Cl2, both cyclo­penta­dienyl (Cp) rings constituting the ferrocene unit are substituted by a sulfur-protected diphenyl­phosphine. One of the Cp ligands is additionally substituted by a dimethyl­amino­methyl group causing the chirality of the mol­ecule. Surprisingly, although the synthetic procedure yielded the title compound as a racemic mixture, the reported crystal is enanti­omerically pure with the R absolute configuration. The dimethyl­amino group is exo with respect to the Cp ring. Both diphenyl­thio­phosphine groups are trans with respect to the centroid–Fe–centroid direction. Weak intra­molecular C—H⋯S and C—H⋯π inter­actions between symmetry-related mol­ecules are observed. The contribution of the disordered solvent was removed from the refinement using SQUEEZE in PLATON [Spek (2009). Acta Cryst. D65, 148–155]. text/html (R)-2-[(Dimethyl­amino)­meth­yl]-1,1′-bis­(diphenyl­phosphinothio­yl)ferrocene dichloromethane monsolvate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 799 med@iucr.org 800 1600-5368 Ethyl 2-(4-chloro­phen­yl)-1-phenyl-1H-benzimidazole-5-carboxyl­ate http://scripts.iucr.org/cgi-bin/paper?is5137 In the title compound, C22H17ClN2O2, the essentially planar benzimidazole ring system [maximum deviation = 0.012 (2) Å] forms dihedral angles of 28.69 (6) and 63.65 (7)°, respectively, with the phenyl and chloro-substituted benzene rings. The dihedral angle between the phenyl and benzene rings is 64.23 (8)°. In the crystal, mol­ecules are linked into a zigzag chain along the a axis by inter­molecular C—H⋯O hydrogen bonds. C—H⋯π inter­actions are also present. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Yoon, Y.K. Manogaran, E. Choon, T.S. Arshad, S. Razak, I.A. 2012-06-01 doi:10.1107/S1600536812022192 International Union of Crystallography en In the title compound, C22H17ClN2O2, the essentially planar benzimidazole ring system [maximum deviation = 0.012 (2) Å] forms dihedral angles of 28.69 (6) and 63.65 (7)°, respectively, with the phenyl and chloro-substituted benzene rings. The dihedral angle between the phenyl and benzene rings is 64.23 (8)°. In the crystal, mol­ecules are linked into a zigzag chain along the a axis by inter­molecular C—H⋯O hydrogen bonds. C—H⋯π inter­actions are also present. text/html Ethyl 2-(4-chloro­phen­yl)-1-phenyl-1H-benzimidazole-5-carboxyl­ate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1863 med@iucr.org 1863 1600-5368 (Z)-3-(4-Chloro­phen­yl)-1-(2,4-difluoro­phen­yl)-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one http://scripts.iucr.org/cgi-bin/paper?lh5474 The asymmetric unit of the title compound, C17H10ClF2N3O, contains three independent mol­ecules. In each mol­ecule, the C=C bond has a cis conformation with respect to the triazole and chloro­phenyl groups. The dihedral angles formed by the triazole ring with the diflurophenyl and chloro­phenyl benzene rings, respectively, are 20.10 (14) and 73.22 (15), 25.31 (15) and 84.44 (15), and 16.44 (13) and 61.72 (14)° in the three mol­ecules while the dihedral angles between the benzene rings are 66.54 (13), 85.82 (12) and 58.37 (12)°. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Peng, X.-M. Yin, B.-T. Zhou, C.-H. 2012-06-01 doi:10.1107/S1600536812022118 International Union of Crystallography en The asymmetric unit of the title compound, C17H10ClF2N3O, contains three independent mol­ecules. In each mol­ecule, the C=C bond has a cis conformation with respect to the triazole and chloro­phenyl groups. The dihedral angles formed by the triazole ring with the diflurophenyl and chloro­phenyl benzene rings, respectively, are 20.10 (14) and 73.22 (15), 25.31 (15) and 84.44 (15), and 16.44 (13) and 61.72 (14)° in the three mol­ecules while the dihedral angles between the benzene rings are 66.54 (13), 85.82 (12) and 58.37 (12)°. text/html (Z)-3-(4-Chloro­phen­yl)-1-(2,4-difluoro­phen­yl)-2-(1H-1,2,4-triazol-1-yl)prop-2-en-1-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1828 med@iucr.org 1828 1600-5368 3,8-Dimethyl-4-oxo-3,4-dihydro­quinazoline-6-carbonitrile http://scripts.iucr.org/cgi-bin/paper?lx2242 In the title compound, C11H9N3O, the quinazoline unit is almost planar, with a mean deviation of 0.006 (1) Å from the least-squares plane defined by the ten constituent atoms. In the crystal, mol­ecules are linked by weak C—H⋯N hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Tian, H.-Y. Bi, J.-C. Zhang, H.-X. Zhang, J. 2012-06-01 doi:10.1107/S1600536812022088 International Union of Crystallography en In the title compound, C11H9N3O, the quinazoline unit is almost planar, with a mean deviation of 0.006 (1) Å from the least-squares plane defined by the ten constituent atoms. In the crystal, mol­ecules are linked by weak C—H⋯N hydrogen bonds. text/html 3,8-Dimethyl-4-oxo-3,4-dihydro­quinazoline-6-carbonitrile text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1959 med@iucr.org 1959 1600-5368 4-Cyano­pyridinium bromide http://scripts.iucr.org/cgi-bin/paper?mw2067 In the title compound, C6H5N2+·Br−, the pyridine N atom is protonated and involved in an inter­molecular N—H⋯Br hydrogen bond which, together with weak C—H⋯N hydrogen bonds, results in the formation of a chain along the c axis. Weak inter­molecular C—H⋯Br inter­actions between pyridine H atoms and Br− anions connect these chains into a network parallel to the bc plane. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zheng, W.-N. 2012-06-01 doi:10.1107/S160053681202209X International Union of Crystallography en In the title compound, C6H5N2+·Br−, the pyridine N atom is protonated and involved in an inter­molecular N—H⋯Br hydrogen bond which, together with weak C—H⋯N hydrogen bonds, results in the formation of a chain along the c axis. Weak inter­molecular C—H⋯Br inter­actions between pyridine H atoms and Br− anions connect these chains into a network parallel to the bc plane. text/html 4-Cyano­pyridinium bromide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1825 med@iucr.org 1825 1600-5368 1,3-Bis(2,6-diisopropyl­phen­yl)-1H-imidazol-3-ium chloride dichloro­methane disolvate http://scripts.iucr.org/cgi-bin/paper?ng5271 In the title compound, C27H37N2+·Cl−·2CH2Cl2, the cation and the anion are each located on a crystallographic mirror plane. Both of the dichloro­methane solvent mol­ecules show a disorder across a mirror plane over two equally occupied positions. Additionally, one isopropyl group is also disordered. In the crystal, the cations are connected to the chloride ions via C—H⋯Cl hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Berger, M. Auner, N. Bolte, M. 2012-06-01 doi:10.1107/S1600536812022234 International Union of Crystallography en In the title compound, C27H37N2+·Cl−·2CH2Cl2, the cation and the anion are each located on a crystallographic mirror plane. Both of the dichloro­methane solvent mol­ecules show a disorder across a mirror plane over two equally occupied positions. Additionally, one isopropyl group is also disordered. In the crystal, the cations are connected to the chloride ions via C—H⋯Cl hydrogen bonds. text/html 1,3-Bis(2,6-diisopropyl­phen­yl)-1H-imidazol-3-ium chloride dichloro­methane disolvate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1844 med@iucr.org 1844 1600-5368 1,3-Bis(2,6-diisopropyl­phen­yl)-1H-imidazol-3-ium bromide dichloro­methane disolvate http://scripts.iucr.org/cgi-bin/paper?ng5272 In the title compound, C27H37N2+·Br−·2CH2Cl2, both the cation and the anion are located on a crystallographic mirror plane. Both of the dichloro­methane solvent mol­ecules show a disorder across a mirror plane over two equally occupied positions. In the crystal, the cations are connnected to the bromide ions via C—H⋯Br hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Berger, M. Auner, N. Sinke, T. Bolte, M. 2012-06-01 doi:10.1107/S1600536812022246 International Union of Crystallography en In the title compound, C27H37N2+·Br−·2CH2Cl2, both the cation and the anion are located on a crystallographic mirror plane. Both of the dichloro­methane solvent mol­ecules show a disorder across a mirror plane over two equally occupied positions. In the crystal, the cations are connnected to the bromide ions via C—H⋯Br hydrogen bonds. text/html 1,3-Bis(2,6-diisopropyl­phen­yl)-1H-imidazol-3-ium bromide dichloro­methane disolvate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1845 med@iucr.org 1845 1600-5368 2-Methyl-2-(3-nitro­phen­yl)-1,3-dithiane http://scripts.iucr.org/cgi-bin/paper?nk2160 The title compound, C11H13NO2S2, contains a 1,3-dithiane ring in an almost ideal chair conformation with the following puckering parameters: Q = 0.7252 (15) Å, θ = 6.71 (13) and ϕ = 50.4 (11)°. The benzene ring occupies an axial position at the dithiane ring. The nitro group is almost coplanar with the benzene ring [O—N—C—C = −3.2 (2)°]. The mol­ecule has an L-shape with a C—C—C—C torsion angle of −74.15 (17)° for the atoms of the methyl group and the dithiane–benzene linkage. The crystal packing is stabilized only via weak non-specific van der Waals inter­actions. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Mirošová, P. Nečas, M. Vícha, R. 2012-06-01 doi:10.1107/S1600536812022283 International Union of Crystallography en The title compound, C11H13NO2S2, contains a 1,3-dithiane ring in an almost ideal chair conformation with the following puckering parameters: Q = 0.7252 (15) Å, θ = 6.71 (13) and ϕ = 50.4 (11)°. The benzene ring occupies an axial position at the dithiane ring. The nitro group is almost coplanar with the benzene ring [O—N—C—C = −3.2 (2)°]. The mol­ecule has an L-shape with a C—C—C—C torsion angle of −74.15 (17)° for the atoms of the methyl group and the dithiane–benzene linkage. The crystal packing is stabilized only via weak non-specific van der Waals inter­actions. text/html 2-Methyl-2-(3-nitro­phen­yl)-1,3-dithiane text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1827 med@iucr.org 1827 1600-5368 Tris(cis-2-hy­droxy­cyclo­hexane-1,3,5-tri­aminium) hydrogen sulfate octa­chloride dihydrate http://scripts.iucr.org/cgi-bin/paper?nk2161 The 2-hy­droxy­cyclo­hexane-1,3,5-triaminium (= H3L3+) cation of the title compound, 3C6H18N3O3+·8Cl−·HSO4−·2H2O, exhibits a cyclo­hexane chair with three equatorial ammonium groups and one axial hy­droxy group in an all-cis configuration. The hydrogen sulfate anion and two water mol­ecules lie on or in proximity to a threefold axis and are disordered. The crystal structure features N—H⋯Cl and O—H⋯Cl hydrogen bonds. Three C3-symmetric motifs can be identified in the structure: (i) Two chloride ions (on the C3-axis) together with three H3L3+ cations constitute an [(H3L)3Cl2]7+ cage. (ii) The lipophilic C6H6-sides of three H3L3+ cations, which are oriented directly towards the C3-axis, generate a lipophilic void. The void is filled with the disordered water mol­ecules and with the disordered part of the hydrogen sulfate ion. The hydrogen atoms of these disordered moieties were not located. (iii) Three H3L3+ cations together with one HSO4− and three Cl− counter-ions form an [(HSO4)(H3L)3Cl3]5+ cage. Looking along the C3-axis, these three motifs are arranged in the order (cage 1)⋯(lipophilic void)⋯(cage 2). The crystal studied was found to be a racemic twin. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Neis, C. Merten, G.J. Hegetschweiler, K. 2012-06-01 doi:10.1107/S1600536812022374 International Union of Crystallography en The 2-hy­droxy­cyclo­hexane-1,3,5-triaminium (= H3L3+) cation of the title compound, 3C6H18N3O3+·8Cl−·HSO4−·2H2O, exhibits a cyclo­hexane chair with three equatorial ammonium groups and one axial hy­droxy group in an all-cis configuration. The hydrogen sulfate anion and two water mol­ecules lie on or in proximity to a threefold axis and are disordered. The crystal structure features N—H⋯Cl and O—H⋯Cl hydrogen bonds. Three C3-symmetric motifs can be identified in the structure: (i) Two chloride ions (on the C3-axis) together with three H3L3+ cations constitute an [(H3L)3Cl2]7+ cage. (ii) The lipophilic C6H6-sides of three H3L3+ cations, which are oriented directly towards the C3-axis, generate a lipophilic void. The void is filled with the disordered water mol­ecules and with the disordered part of the hydrogen sulfate ion. The hydrogen atoms of these disordered moieties were not located. (iii) Three H3L3+ cations together with one HSO4− and three Cl− counter-ions form an [(HSO4)(H3L)3Cl3]5+ cage. Looking along the C3-axis, these three motifs are arranged in the order (cage 1)⋯(lipophilic void)⋯(cage 2). The crystal studied was found to be a racemic twin. text/html Tris(cis-2-hy­droxy­cyclo­hexane-1,3,5-tri­aminium) hydrogen sulfate octa­chloride dihydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1899 med@iucr.org 1900 1600-5368 [4-(Dimethyl­amino)­pyridine-κN1]tri­methyl(thio­cyanato-κN)tin(IV) http://scripts.iucr.org/cgi-bin/paper?nk2162 In the title monomeric trimethyl­tin(IV) isothio­cyanate–4,4-dimethyl­pyridine adduct, [Sn(CH3)3(NCS)(C7H10N2)], the SnIV atom shows a trans-C3SnN2 trigonal bipyramidal coordination. The SnIV atom lies out of the equatorial plane by 0.033 (4) Å in the direction of the donor N atom of the N-heterocycle. The crystal studied was a non-merohedral twin with a minor component of 48.8 (2)%. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Najafi, E. Amini, M.M. Ng, S.W. 2012-06-01 doi:10.1107/S1600536812022064 International Union of Crystallography en In the title monomeric trimethyl­tin(IV) isothio­cyanate–4,4-dimethyl­pyridine adduct, [Sn(CH3)3(NCS)(C7H10N2)], the SnIV atom shows a trans-C3SnN2 trigonal bipyramidal coordination. The SnIV atom lies out of the equatorial plane by 0.033 (4) Å in the direction of the donor N atom of the N-heterocycle. The crystal studied was a non-merohedral twin with a minor component of 48.8 (2)%. text/html [4-(Dimethyl­amino)­pyridine-κN1]tri­methyl(thio­cyanato-κN)tin(IV) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 790 med@iucr.org 790 1600-5368 Bis{1-[(1H-benzotriazol-1-yl)meth­yl]-2-methyl-1H-imdazole-κN3}dichlorido­zinc http://scripts.iucr.org/cgi-bin/paper?rk2337 In the mononuclear title compound, [ZnCl2(C11H11N5)2], the ZnII atom is coordinated by two Cl atoms and two imidazole N atoms in a distorted tetra­hedral geometry. Adjacent complex mol­ecules are stacked through aromatic π–π inter­actions; the closest distance between adjacent aromatic rings is 3.598 (2) Å. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Yang, H. Li, Y. 2012-06-01 doi:10.1107/S1600536812022313 International Union of Crystallography en In the mononuclear title compound, [ZnCl2(C11H11N5)2], the ZnII atom is coordinated by two Cl atoms and two imidazole N atoms in a distorted tetra­hedral geometry. Adjacent complex mol­ecules are stacked through aromatic π–π inter­actions; the closest distance between adjacent aromatic rings is 3.598 (2) Å. text/html Bis{1-[(1H-benzotriazol-1-yl)meth­yl]-2-methyl-1H-imdazole-κN3}dichlorido­zinc text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 819 med@iucr.org 819 1600-5368 [4-(2-tert-But­oxy-2-oxoeth­oxy)naph­thalen-1-yl]diphenyl­sulfonium trifluoro­methane­sulfonate http://scripts.iucr.org/cgi-bin/paper?tk5097 In the cation of the title salt, C28H27O3S+·CF3O3S−, the dihedral angle between the naphthalene ring system and the –C(=O)—O– plane is 80.39 (9)°. The three methyl groups of the tert-butyl group are each disordered over two orientations with an occupancy ratio of 0.712 (18):0.288 (18). http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Kang, S.K. Jang, S. 2012-06-01 doi:10.1107/S1600536812022167 International Union of Crystallography en In the cation of the title salt, C28H27O3S+·CF3O3S−, the dihedral angle between the naphthalene ring system and the –C(=O)—O– plane is 80.39 (9)°. The three methyl groups of the tert-butyl group are each disordered over two orientations with an occupancy ratio of 0.712 (18):0.288 (18). text/html [4-(2-tert-But­oxy-2-oxoeth­oxy)naph­thalen-1-yl]diphenyl­sulfonium trifluoro­methane­sulfonate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1822 med@iucr.org 1822 1600-5368 Diaqua­bis­{4-[(pyridin-2-yl)methyl­idene­amino]­benzene­sulfonato-κ2N,N′}nickel(II) tetra­hydrate http://scripts.iucr.org/cgi-bin/paper?zs2208 In the title complex, [Ni(C12H9N2O3S)2(H2O)2]·4H2O, the NiII ion is coordinated by four N atoms from two bidentate chelating 4-[(pyridin-2-yl)methyl­idene­amino]­benzene­sulfonate ligands and two O atoms from cis-related water mol­ecules in a slightly distorted octa­hedral environment [Ni—N = 2.071 (3)–2.121 (3) Å and Ni—O = 2.071 (2) and 2.073 (3) Å]. In the crystal, the coordinated water mol­ecules and the four water mol­ecules of solvation are involved in inter­molecular O—H⋯O hydrogen-bonding inter­actions with water and sulfon­ate O-atom acceptors, giving a three-dimensional framework structure. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Li, C.-Z. Huang, X.-R. 2012-06-01 doi:10.1107/S1600536812022179 International Union of Crystallography en In the title complex, [Ni(C12H9N2O3S)2(H2O)2]·4H2O, the NiII ion is coordinated by four N atoms from two bidentate chelating 4-[(pyridin-2-yl)methyl­idene­amino]­benzene­sulfonate ligands and two O atoms from cis-related water mol­ecules in a slightly distorted octa­hedral environment [Ni—N = 2.071 (3)–2.121 (3) Å and Ni—O = 2.071 (2) and 2.073 (3) Å]. In the crystal, the coordinated water mol­ecules and the four water mol­ecules of solvation are involved in inter­molecular O—H⋯O hydrogen-bonding inter­actions with water and sulfon­ate O-atom acceptors, giving a three-dimensional framework structure. text/html Diaqua­bis­{4-[(pyridin-2-yl)methyl­idene­amino]­benzene­sulfonato-κ2N,N′}nickel(II) tetra­hydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 809 med@iucr.org 810 1600-5368 Diaqua­bis­(2,2′-bi-1H-imidazole)­man­ganese(II) benzene-1,4-di­carboxyl­ate http://scripts.iucr.org/cgi-bin/paper?cv5293 The asymmetric unit of the title compound, [Mn(C6H6N4)2(H2O)2](C8H4O4), contains one-half each of the centrosymmetric cation and anion. The MnII atom is coordinated by four N atoms [Mn—N = 2.2168 (14) and 2.2407 (14) Å] from two 2,2′-biimidazole ligands and two water mol­ecules [Mn—O = 2.2521 (14) Å] in a distorted octa­hedral geometry. Inter­molecular N—H⋯O and O—H⋯O hydrogen bonds consol­idate the crystal packing, which also exhibits π–π inter­actions between five-membered rings, with a centroid–centroid distance of 3.409 (2) Å. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Yang, L. Zhi, Y. Hei, J. Miao, Y. 2012-06-01 doi:10.1107/S160053681202199X International Union of Crystallography en The asymmetric unit of the title compound, [Mn(C6H6N4)2(H2O)2](C8H4O4), contains one-half each of the centrosymmetric cation and anion. The MnII atom is coordinated by four N atoms [Mn—N = 2.2168 (14) and 2.2407 (14) Å] from two 2,2′-biimidazole ligands and two water mol­ecules [Mn—O = 2.2521 (14) Å] in a distorted octa­hedral geometry. Inter­molecular N—H⋯O and O—H⋯O hydrogen bonds consol­idate the crystal packing, which also exhibits π–π inter­actions between five-membered rings, with a centroid–centroid distance of 3.409 (2) Å. text/html Diaqua­bis­(2,2′-bi-1H-imidazole)­man­ganese(II) benzene-1,4-di­carboxyl­ate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 829 med@iucr.org 829 1600-5368 2,6-Bis(1H-benzimidazol-2-yl)pyridine butyric acid monosolvate dihydrate http://scripts.iucr.org/cgi-bin/paper?cv5296 In the title compound, C19H13N5·C4H8O2·2H2O, the mol­ecular skeleton of the 2,6-bis­(benzimidazol-2-yl)pyridine (bbip) mol­ecule is essentially planar (r.m.s. deviation = 0.023 Å). An extensive three-dimensional network of inter­molecular N—H⋯O, O—H⋯O and O—H⋯N hydrogen bonds consolidates the crystal packing, which also exhibits π–π inter­actions between the five- and six-membered rings from neighbouring bbip mol­ecules. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Lin, S. Jia, R. He, A. 2012-06-01 doi:10.1107/S1600536812021915 International Union of Crystallography en In the title compound, C19H13N5·C4H8O2·2H2O, the mol­ecular skeleton of the 2,6-bis­(benzimidazol-2-yl)pyridine (bbip) mol­ecule is essentially planar (r.m.s. deviation = 0.023 Å). An extensive three-dimensional network of inter­molecular N—H⋯O, O—H⋯O and O—H⋯N hydrogen bonds consolidates the crystal packing, which also exhibits π–π inter­actions between the five- and six-membered rings from neighbouring bbip mol­ecules. text/html 2,6-Bis(1H-benzimidazol-2-yl)pyridine butyric acid monosolvate dihydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1820 med@iucr.org 1820 1600-5368 N′-(3-Hy­droxy­benzyl­idene)-4-methyl­benzohydrazide http://scripts.iucr.org/cgi-bin/paper?cv5303 The title compound, C15H14N2O2, was obtained from the reaction of 3-hy­droxy­benzaldhyde and 4-methyl­benzo­hydrazide in methanol. In the mol­ecule, the benzene rings form a dihedral angle of 2.9 (3)°. In the crystal, N—H⋯O and O—H⋯O hydrogen bonds link the mol­ecules into layers parallel to (101). The crystal packing also exhibits π–π inter­actions between the aromatic rings [centroid–centroid distance = 3.686 (4) Å]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Liu, J.-L. Sun, M.-H. Ma, J.-J. 2012-06-01 doi:10.1107/S1600536812021897 International Union of Crystallography en The title compound, C15H14N2O2, was obtained from the reaction of 3-hy­droxy­benzaldhyde and 4-methyl­benzo­hydrazide in methanol. In the mol­ecule, the benzene rings form a dihedral angle of 2.9 (3)°. In the crystal, N—H⋯O and O—H⋯O hydrogen bonds link the mol­ecules into layers parallel to (101). The crystal packing also exhibits π–π inter­actions between the aromatic rings [centroid–centroid distance = 3.686 (4) Å]. text/html N′-(3-Hy­droxy­benzyl­idene)-4-methyl­benzohydrazide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1816 med@iucr.org 1816 1600-5368 Tetra­kis(ethyl pyridine-4-carboxyl­ate-κN)bis­(thio­cyanato-κN)cobalt(II) http://scripts.iucr.org/cgi-bin/paper?ez2290 In the title complex, [Co(NCS)2(C8H9NO2)4], the CoII atom is six-coordinated by four N atoms from four ethyl pyridine-4-carboxyl­ate ligands in the equatorial plane and two N atoms of thio­cyanate ligands in the axial positions, showing a slightly distorted octa­hedral geometry. The structure exhibits disorder in one of the ethyl chains, which was refined using a two-site model with 0.70 (6):0.30 (6) occupancy. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Feng, X.-L. Zhang, Y.-P. 2012-06-01 doi:10.1107/S1600536812021988 International Union of Crystallography en In the title complex, [Co(NCS)2(C8H9NO2)4], the CoII atom is six-coordinated by four N atoms from four ethyl pyridine-4-carboxyl­ate ligands in the equatorial plane and two N atoms of thio­cyanate ligands in the axial positions, showing a slightly distorted octa­hedral geometry. The structure exhibits disorder in one of the ethyl chains, which was refined using a two-site model with 0.70 (6):0.30 (6) occupancy. text/html Tetra­kis(ethyl pyridine-4-carboxyl­ate-κN)bis­(thio­cyanato-κN)cobalt(II) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 786 med@iucr.org 786 1600-5368 9-Phenyl-4,5-diaza-9H-fluoren-9-ol monohydrate http://scripts.iucr.org/cgi-bin/paper?ez2292 The title compound, C17H12N2O·H2O, was synthesized by the reaction of 4,5-diaza­fluoren-9-one with a Grignard reagent in ether (the reaction mixture being hydrolysed with saturated NH4Cl solution), and crystallizes with two organic mol­ecules and two water mol­ecules in the asymmetric unit. The 4,5-diaza­fluorene fragment is approximately planar, with r.m.s. deviations of 0.0448 and 0.0198 Å in the two mol­ecules. The dihedral angles between the 4,5-diaza­fluorene planes and the phenyl ring are 80.49 (6) and 76.57 (7)°. The crystal packing features O—H⋯N and O—H⋯O hydrogen bonds involving the bridging solvent water mol­ecules, which link the mol­ecules into a three-dimensional network. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Yin, G.-J. Yang, G.-B. Wang, S.-M. 2012-06-01 doi:10.1107/S1600536812021940 International Union of Crystallography en The title compound, C17H12N2O·H2O, was synthesized by the reaction of 4,5-diaza­fluoren-9-one with a Grignard reagent in ether (the reaction mixture being hydrolysed with saturated NH4Cl solution), and crystallizes with two organic mol­ecules and two water mol­ecules in the asymmetric unit. The 4,5-diaza­fluorene fragment is approximately planar, with r.m.s. deviations of 0.0448 and 0.0198 Å in the two mol­ecules. The dihedral angles between the 4,5-diaza­fluorene planes and the phenyl ring are 80.49 (6) and 76.57 (7)°. The crystal packing features O—H⋯N and O—H⋯O hydrogen bonds involving the bridging solvent water mol­ecules, which link the mol­ecules into a three-dimensional network. text/html 9-Phenyl-4,5-diaza-9H-fluoren-9-ol monohydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1817 med@iucr.org 1817 1600-5368 Dichloridobis(methanol-κO)[cis-(±)-2,4,5-tris­(pyridin-2-yl)-2-imidazoline-κ3N2,N3,N4]ytterbium(III) chloride http://scripts.iucr.org/cgi-bin/paper?fj2554 In the crystal structure of the title complex, [YbCl2(C18H15N5)(CH3OH)2]Cl, the pseudo-penta­gonal–bipyramidal coordination geometry of the YbIII cation is composed of three N atoms from one cis-(±)-2,4,5-tris­(pyridin-2-yl)imidazoline (HL) ligand, two O atoms from two methanol mol­ecules and two Cl− anions. Chains are formed along [010] through N—H⋯Cl, O—H⋯Cl and O—H⋯N hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Baez-Castro, A. Höpfl, H. Parra-Hake, M. Cruz-Enriquez, A. Campos-Gaxiola, J.J. 2012-06-01 doi:10.1107/S1600536812022052 International Union of Crystallography en In the crystal structure of the title complex, [YbCl2(C18H15N5)(CH3OH)2]Cl, the pseudo-penta­gonal–bipyramidal coordination geometry of the YbIII cation is composed of three N atoms from one cis-(±)-2,4,5-tris­(pyridin-2-yl)imidazoline (HL) ligand, two O atoms from two methanol mol­ecules and two Cl− anions. Chains are formed along [010] through N—H⋯Cl, O—H⋯Cl and O—H⋯N hydrogen bonds. text/html Dichloridobis(methanol-κO)[cis-(±)-2,4,5-tris­(pyridin-2-yl)-2-imidazoline-κ3N2,N3,N4]ytterbium(III) chloride text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 815 med@iucr.org 816 1600-5368 1-{(E)-[3-(1H-Imidazol-1-yl)-1-(4-meth­oxy­phen­yl)propyl­idene]amino}-3-(2-methyl­phen­yl)urea http://scripts.iucr.org/cgi-bin/paper?gg2079 In the title compound, C21H23N5O2, the conformation about the imine bond [1.287 (3) Å] is E. Overall, the mol­ecule has a disk shape, the dihedral angles between the imidazole ring and the meth­oxy­phenyl and methyl­phenyl rings being 49.42 (13) and 42.62 (13)°, respectively; the dihedral angle between the benzene rings is 20.11 (11)°. In the urea moiety, the N—H atoms are anti to each other and one of these forms an intra­molecular N—H⋯N hydrogen bond. In the crystal, centrosymmetric dimers are formed via N—H⋯N(imidazole) hydrogen bonds, which are connected into a three-dimensional architecture by C—H⋯O(carbon­yl) and (methyl­ene)C—H⋯π inter­actions. The crystal studied was a non-merohedral twin with a minor component of 48.3 (1)%. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Attia, M.I. Aboul-Enein, M.N. El-Brollosy, N.R. Ng, S.W. Tiekink, E.R.T. 2012-06-01 doi:10.1107/S1600536812021903 International Union of Crystallography en In the title compound, C21H23N5O2, the conformation about the imine bond [1.287 (3) Å] is E. Overall, the mol­ecule has a disk shape, the dihedral angles between the imidazole ring and the meth­oxy­phenyl and methyl­phenyl rings being 49.42 (13) and 42.62 (13)°, respectively; the dihedral angle between the benzene rings is 20.11 (11)°. In the urea moiety, the N—H atoms are anti to each other and one of these forms an intra­molecular N—H⋯N hydrogen bond. In the crystal, centrosymmetric dimers are formed via N—H⋯N(imidazole) hydrogen bonds, which are connected into a three-dimensional architecture by C—H⋯O(carbon­yl) and (methyl­ene)C—H⋯π inter­actions. The crystal studied was a non-merohedral twin with a minor component of 48.3 (1)%. text/html 1-{(E)-[3-(1H-Imidazol-1-yl)-1-(4-meth­oxy­phen­yl)propyl­idene]amino}-3-(2-methyl­phen­yl)urea text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1799 med@iucr.org 1800 1600-5368 (E)-4-Hy­droxy-N′-(2-meth­oxy­benzyl­idene)benzohydrazide http://scripts.iucr.org/cgi-bin/paper?hb6791 In the title compound, C15H14N2O3, the dihedral angle between the benzene rings is 66.56 (5)°. In the crystal, N—H⋯O, O—H⋯O and C—H⋯O inter­actions link the mol­ecules into a three-dimensional network. A π–π inter­action, with a centroid–centroid distance of 3.628 (6) Å, helps to establish the packing. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Rassem, H.H. Salhin, A. Bin Salleh, B. Rosli, M.M. Fun, H.-K. 2012-06-01 doi:10.1107/S1600536812021952 International Union of Crystallography en In the title compound, C15H14N2O3, the dihedral angle between the benzene rings is 66.56 (5)°. In the crystal, N—H⋯O, O—H⋯O and C—H⋯O inter­actions link the mol­ecules into a three-dimensional network. A π–π inter­action, with a centroid–centroid distance of 3.628 (6) Å, helps to establish the packing. text/html (E)-4-Hy­droxy-N′-(2-meth­oxy­benzyl­idene)benzohydrazide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1832 med@iucr.org 1832 1600-5368 Ethyl 2-amino-4-(4-fluoro­phen­yl)-6-meth­oxy-4H-benzo[h]chromene-3-carboxyl­ate http://scripts.iucr.org/cgi-bin/paper?is5141 In the title compound, C23H20FNO4, the fluoro-substituted benzene ring is approximately perpendicular to the mean plane of the 4H-benzo[h]chromene ring system [maximum deviation = 0.264 (1) Å], with a dihedral angle of 83.79 (6)°. The pyran ring adopts a flattened boat conformation. The meth­oxy group is slightly twisted from the attached benzene ring of the 4H-benzo[h]chromene moiety [C—O—C—C = −2.1 (2)°]. An intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol­ecules are linked by N—H⋯O and N—H⋯F hydrogen bonds into a layer parallel to the bc plane. The crystal packing also features C—H⋯π inter­actions. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 El-Agrody, A.M. Al-Omar, M.A. Amr, A.-G.E. Chia, T.S. Fun, H.-K. 2012-06-01 doi:10.1107/S1600536812021939 International Union of Crystallography en In the title compound, C23H20FNO4, the fluoro-substituted benzene ring is approximately perpendicular to the mean plane of the 4H-benzo[h]chromene ring system [maximum deviation = 0.264 (1) Å], with a dihedral angle of 83.79 (6)°. The pyran ring adopts a flattened boat conformation. The meth­oxy group is slightly twisted from the attached benzene ring of the 4H-benzo[h]chromene moiety [C—O—C—C = −2.1 (2)°]. An intra­molecular N—H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol­ecules are linked by N—H⋯O and N—H⋯F hydrogen bonds into a layer parallel to the bc plane. The crystal packing also features C—H⋯π inter­actions. text/html Ethyl 2-amino-4-(4-fluoro­phen­yl)-6-meth­oxy-4H-benzo[h]chromene-3-carboxyl­ate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1803 med@iucr.org 1804 1600-5368 A second triclinic polymorph of bis­(μ-N-nitroso-N-phenyl­hydroxy­laminato)-κ3O,O′:O′;κ3O′:O,O′-bis­[(N-nitroso-N-phenyl­hydroxy­laminato-κ2O,O′)lead(II)] http://scripts.iucr.org/cgi-bin/paper?lh5471 The cupferronate ions in the centrosymmetric dinuclear title compound, [Pb2(C6H5N2O2)4], O,O′-chelate to the two PbII atoms; two of the four nitroso O atoms are also involved in bridging. The geometries of the five-coordinate PbII atoms in the two independent mol­ecules are Ψ-octa­hedral; if more remote Pb⋯O inter­actions are also considered, the coordination number is increased to six for one mol­ecule and to seven for the other. Their coordination polyhedra are ill defined in the chain motif, which runs along [100]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Najafi, E. Amini, M.M. Ng, S.W. 2012-06-01 doi:10.1107/S1600536812021885 International Union of Crystallography en The cupferronate ions in the centrosymmetric dinuclear title compound, [Pb2(C6H5N2O2)4], O,O′-chelate to the two PbII atoms; two of the four nitroso O atoms are also involved in bridging. The geometries of the five-coordinate PbII atoms in the two independent mol­ecules are Ψ-octa­hedral; if more remote Pb⋯O inter­actions are also considered, the coordination number is increased to six for one mol­ecule and to seven for the other. Their coordination polyhedra are ill defined in the chain motif, which runs along [100]. text/html A second triclinic polymorph of bis­(μ-N-nitroso-N-phenyl­hydroxy­laminato)-κ3O,O′:O′;κ3O′:O,O′-bis­[(N-nitroso-N-phenyl­hydroxy­laminato-κ2O,O′)lead(II)] text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 791 med@iucr.org 791 1600-5368 Tris[2-(2H-indazol-2-yl)eth­yl]amine http://scripts.iucr.org/cgi-bin/paper?lr2063 The title tertiary amine, C27H27N7, a potential tripodal ligand for coordination chemistry, crystallizes with the central N atom located on a threefold axis of a trigonal cell. The gauche conformation of the N(amime)—CH2—CH2—N(indazole) chain [torsion angle = −64.2 (2)°] places the pendant 2H-indazole heterocycles surrounding the symmetry axis, affording a claw-like shaped mol­ecule. Two symmetry-related indazole planes in the mol­ecule make an acute angle of 60.39 (4)°. The lone pair of the tertiary N atom is located inside the cavity, and should thus be inactive (as a ligand). In the crystal, neither significant π–π nor C—H⋯π inter­actions between molecules are found. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Ovalle, S. Elizondo Martínez, P. Pérez Rodríguez, N. Bernès, S. Flores-Alamo, M. 2012-06-01 doi:10.1107/S1600536812022027 International Union of Crystallography en The title tertiary amine, C27H27N7, a potential tripodal ligand for coordination chemistry, crystallizes with the central N atom located on a threefold axis of a trigonal cell. The gauche conformation of the N(amime)—CH2—CH2—N(indazole) chain [torsion angle = −64.2 (2)°] places the pendant 2H-indazole heterocycles surrounding the symmetry axis, affording a claw-like shaped mol­ecule. Two symmetry-related indazole planes in the mol­ecule make an acute angle of 60.39 (4)°. The lone pair of the tertiary N atom is located inside the cavity, and should thus be inactive (as a ligand). In the crystal, neither significant π–π nor C—H⋯π inter­actions between molecules are found. text/html Tris[2-(2H-indazol-2-yl)eth­yl]amine text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1879 med@iucr.org 1880 1600-5368 Bis[4-(2-aza­niumyleth­yl)piperazin-1-ium] di-μ-sulfido-bis­[disulfido­germanate(II)] http://scripts.iucr.org/cgi-bin/paper?mw2068 In the title compound, (C6H17N3)2[Ge2S6], the dimeric [Ge2S6]4− anion is formed by two edge-sharing GeS4 tetra­hedral units. The average terminal and bridging Ge—S bond lengths are 2.164 (2) and 2.272 (8) Å, respectively. The dimeric inorganic anions and the organic piperazinium cations are organized into a three-dimensional network by N—H⋯S hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhang, B.-B. Xu, C. Duan, T. Chen, Q. Zhang, Q.-F. 2012-06-01 doi:10.1107/S1600536812022040 International Union of Crystallography en In the title compound, (C6H17N3)2[Ge2S6], the dimeric [Ge2S6]4− anion is formed by two edge-sharing GeS4 tetra­hedral units. The average terminal and bridging Ge—S bond lengths are 2.164 (2) and 2.272 (8) Å, respectively. The dimeric inorganic anions and the organic piperazinium cations are organized into a three-dimensional network by N—H⋯S hydrogen bonds. text/html Bis[4-(2-aza­niumyleth­yl)piperazin-1-ium] di-μ-sulfido-bis­[disulfido­germanate(II)] text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 822 med@iucr.org 822 1600-5368 Chlorido[1-diphenyl­phosphanyl-3-(phenyl­sulfan­yl)propane-κ2P,S](η5-penta­methyl­cyclo­penta­dien­yl)iridium(III) chloride monohydrate http://scripts.iucr.org/cgi-bin/paper?nc2278 The crystal structure of the title compound, [Ir(C10H15)Cl(C21H21PS)]Cl·H2O, consists of discrete [Ir(η5-C5Me5)Cl{Ph2P(CH2)3SPh-κP,κS}]+ cations, chloride anions and water mol­ecules. The IrIII atom is coordinated by an η5-C5Me5 ligand, a chloride and a Ph2P(CH2)3SPh-κP,κS ligand, leading to a three-legged piano-stool geometry. In the crystal, two water molecules and two chloride anions are linked by weak O—H⋯Cl hydrogen bonding into tetra­mers that are located on centers of inversion. The H atoms of one of the methyl groups are disordered and were refined using a split model. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Ludwig, G. Korb, M. Rüffer, T. Lang, H. Steinborn, D. 2012-06-01 doi:10.1107/S1600536812021964 International Union of Crystallography en The crystal structure of the title compound, [Ir(C10H15)Cl(C21H21PS)]Cl·H2O, consists of discrete [Ir(η5-C5Me5)Cl{Ph2P(CH2)3SPh-κP,κS}]+ cations, chloride anions and water mol­ecules. The IrIII atom is coordinated by an η5-C5Me5 ligand, a chloride and a Ph2P(CH2)3SPh-κP,κS ligand, leading to a three-legged piano-stool geometry. In the crystal, two water molecules and two chloride anions are linked by weak O—H⋯Cl hydrogen bonding into tetra­mers that are located on centers of inversion. The H atoms of one of the methyl groups are disordered and were refined using a split model. text/html Chlorido[1-diphenyl­phosphanyl-3-(phenyl­sulfan­yl)propane-κ2P,S](η5-penta­methyl­cyclo­penta­dien­yl)iridium(III) chloride monohydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 858 med@iucr.org 858 1600-5368 3-Ethyl-1H-1,2,4-triazole-5(4H)-thione http://scripts.iucr.org/cgi-bin/paper?nc2279 The mol­ecule of the title compound, C4H7N3S, exists as the thione tautomer in the solid state. The asymmetric unit consits of one mol­ecule in which all atoms are located on a crystallographic mirror plane. In the crystal, adjacent mol­ecules are linked by N—H⋯N and N—H⋯S hydrogen bonds into chains running along the a axis. π–π stacking inter­actions between the triazole rings [centroid–centroid distance = 3.740 (1) Å and inter­planar distance = 3.376 Å] may further stabilize the structure. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Jing, B. Du, Y.-C. Zhu, A.-X. 2012-06-01 doi:10.1107/S1600536812021927 International Union of Crystallography en The mol­ecule of the title compound, C4H7N3S, exists as the thione tautomer in the solid state. The asymmetric unit consits of one mol­ecule in which all atoms are located on a crystallographic mirror plane. In the crystal, adjacent mol­ecules are linked by N—H⋯N and N—H⋯S hydrogen bonds into chains running along the a axis. π–π stacking inter­actions between the triazole rings [centroid–centroid distance = 3.740 (1) Å and inter­planar distance = 3.376 Å] may further stabilize the structure. text/html 3-Ethyl-1H-1,2,4-triazole-5(4H)-thione text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1802 med@iucr.org 1802 1600-5368 dl-Alaninium iodide http://scripts.iucr.org/cgi-bin/paper?nk2163 The crystal structure of dl-alanine hydro­iodide (1-carb­oxy­ethanaminium iodide), C3H8NO2+·I−, is that of an organic salt consisting of N-protonated cations and iodide anions. The compound features homochiral helices of N—H⋯O hydrogen-bonded cations in the [010] direction; neighbouring chains are related by crystallographic inversion centers and hence show opposite chirality. The iodide counter-anions act as hydrogen-bond acceptors towards H atoms of the ammonium and carb­oxy groups, and cross-link the chains along [100]. Thus, an overall two-dimensional network is formed in the ab plane. No short contacts occur between iodide anions. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Lamberts, K. Englert, U. 2012-06-01 doi:10.1107/S1600536812022003 International Union of Crystallography en The crystal structure of dl-alanine hydro­iodide (1-carb­oxy­ethanaminium iodide), C3H8NO2+·I−, is that of an organic salt consisting of N-protonated cations and iodide anions. The compound features homochiral helices of N—H⋯O hydrogen-bonded cations in the [010] direction; neighbouring chains are related by crystallographic inversion centers and hence show opposite chirality. The iodide counter-anions act as hydrogen-bond acceptors towards H atoms of the ammonium and carb­oxy groups, and cross-link the chains along [100]. Thus, an overall two-dimensional network is formed in the ab plane. No short contacts occur between iodide anions. text/html dl-Alaninium iodide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1846 med@iucr.org 1846 1600-5368 [(Pyridine-2,6-dicarboxyl­ato)copper(II)]-μ-(pyridine-2,6-dicarboxyl­ato)-[bis­(ethyl­enediamine)­copper(II)]-μ-(pyridine-2,6-dicarboxyl­ato)-[(pyridine-2,6-dicarboxyl­ato)copper(II)] ethyl­enediamine monosolvate tetra­hydrate http://scripts.iucr.org/cgi-bin/paper?qm2066 The title compound, [Cu3(C7H3NO4)4(C2H8N2)2]·C2H8N2·4H2O, was obtained by the reaction of copper(II) acetate dihydrate with pyridine-2,6-dicarb­oxy­lic acid (H2dipic) and ethyl­enediamine (en) in an aqueous solution. All of the CuII atoms in the trinuclear centrosymmetric title complex are six-coordinated in a distorted octa­hedral geometry with N2O4 and N4O2 environments for the outer and central CuII atoms, respectively. Various inter­actions, including numerous O—H⋯O and C—H⋯O hydrogen bonds and C—O⋯π stacking of the pyridine and carboxyl­ate groups [O⋯centroid distances = 3.669 (2) and 3.668 (2) Å] are observed in the crystal structure. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Shokooh Saljooghi, A. Amiri Rudbari, H. Nicolò, F. Zahmati, M. Delavar Mendi, F. 2012-06-01 doi:10.1107/S1600536812022039 International Union of Crystallography en The title compound, [Cu3(C7H3NO4)4(C2H8N2)2]·C2H8N2·4H2O, was obtained by the reaction of copper(II) acetate dihydrate with pyridine-2,6-dicarb­oxy­lic acid (H2dipic) and ethyl­enediamine (en) in an aqueous solution. All of the CuII atoms in the trinuclear centrosymmetric title complex are six-coordinated in a distorted octa­hedral geometry with N2O4 and N4O2 environments for the outer and central CuII atoms, respectively. Various inter­actions, including numerous O—H⋯O and C—H⋯O hydrogen bonds and C—O⋯π stacking of the pyridine and carboxyl­ate groups [O⋯centroid distances = 3.669 (2) and 3.668 (2) Å] are observed in the crystal structure. text/html [(Pyridine-2,6-dicarboxyl­ato)copper(II)]-μ-(pyridine-2,6-dicarboxyl­ato)-[bis­(ethyl­enediamine)­copper(II)]-μ-(pyridine-2,6-dicarboxyl­ato)-[(pyridine-2,6-dicarboxyl­ato)copper(II)] ethyl­enediamine monosolvate tetra­hydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 830 med@iucr.org 831 1600-5368 Dichloridobis[ethyl 2-(2-amino-1,3-thia­zol-4-yl)acetate-κ2O,N3]cadmium http://scripts.iucr.org/cgi-bin/paper?vn2035 The asymmetric unit of the title compound, [CdCl2(C7H10N2O2S)2], contains two complex molecules with similar configurations. The CdII atoms are each six-coordinated by two thiazole N and two carbonyl O atoms from the 2-(2-amino-1,3-thiazol-4-yl)acetate ligand, and by two Cl− anions in a distorted octa­hedral geometry. In the crystal, intra- and inter­molecular N—H⋯Cl hydrogen bonds create parallel chains along [1-10]. C—H⋯Cl inter­actions also occur. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhang, L.-J. Chen, F.-Y. Liu, G.-Y. Chen, X. Chen, Z.-F. 2012-06-01 doi:10.1107/S1600536812021976 International Union of Crystallography en The asymmetric unit of the title compound, [CdCl2(C7H10N2O2S)2], contains two complex molecules with similar configurations. The CdII atoms are each six-coordinated by two thiazole N and two carbonyl O atoms from the 2-(2-amino-1,3-thiazol-4-yl)acetate ligand, and by two Cl− anions in a distorted octa­hedral geometry. In the crystal, intra- and inter­molecular N—H⋯Cl hydrogen bonds create parallel chains along [1-10]. C—H⋯Cl inter­actions also occur. text/html Dichloridobis[ethyl 2-(2-amino-1,3-thia­zol-4-yl)acetate-κ2O,N3]cadmium text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 788 med@iucr.org 789 1600-5368 1-(4-Chloro­butano­yl)-3-(2-nitro­phen­yl)thio­urea http://scripts.iucr.org/cgi-bin/paper?bq2354 The asymmetric unit of the title compound, C11H12ClN3O3S, contains two independent mol­ecules with different conformations in which the benzene ring and the thio­urea fragment form dihedral angles of 87.28 (12) and 66.44 (10)°. The O atom of the thio­amide group is involved in bifurcated N—H⋯O intra- and inter­molecular hydrogen bonding; the latter inter­action links the independent mol­ecules into a dimer. In the crystal, N—H⋯S inter­actions link the mol­ecules into chains propagating along the c axis. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Ngah, N. Kadir, M. Yamin, B.M. Yusof, M.S.M. 2012-06-01 doi:10.1107/S160053681202168X International Union of Crystallography en The asymmetric unit of the title compound, C11H12ClN3O3S, contains two independent mol­ecules with different conformations in which the benzene ring and the thio­urea fragment form dihedral angles of 87.28 (12) and 66.44 (10)°. The O atom of the thio­amide group is involved in bifurcated N—H⋯O intra- and inter­molecular hydrogen bonding; the latter inter­action links the independent mol­ecules into a dimer. In the crystal, N—H⋯S inter­actions link the mol­ecules into chains propagating along the c axis. text/html 1-(4-Chloro­butano­yl)-3-(2-nitro­phen­yl)thio­urea text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1801 med@iucr.org 1801 1600-5368 (Z)-3-(4-Methyl­phen­yl)-2-[(2-phenyl­cyclo­hex-2-en-1-yl)imino]-1,3-thia­zol­idin-4-one http://scripts.iucr.org/cgi-bin/paper?bq2357 The title compound, C22H22N2OS, exists in a cis conformation with respect to the N=C bond. The cyclo­hexene ring adopts a distorted sofa conformation. The thia­zolidine ring is essentially planar with a maximum deviation of 0.025 (2) Å and forms dihedral angles of 63.50 (7) and 57.52 (6)° with the benzene rings. In the crystal, mol­ecules are linked by C—H⋯O and C—H⋯N hydrogen bonds, generating R22(8) ring motifs, and forming infinite chains along the c axis. The crystal is further consolidated by C—H⋯π inter­actions. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Ooi, C.W. Fun, H.-K. Quah, C.K. Sathishkumar, M. Ponnuswamy, A. 2012-06-01 doi:10.1107/S1600536812021691 International Union of Crystallography en The title compound, C22H22N2OS, exists in a cis conformation with respect to the N=C bond. The cyclo­hexene ring adopts a distorted sofa conformation. The thia­zolidine ring is essentially planar with a maximum deviation of 0.025 (2) Å and forms dihedral angles of 63.50 (7) and 57.52 (6)° with the benzene rings. In the crystal, mol­ecules are linked by C—H⋯O and C—H⋯N hydrogen bonds, generating R22(8) ring motifs, and forming infinite chains along the c axis. The crystal is further consolidated by C—H⋯π inter­actions. text/html (Z)-3-(4-Methyl­phen­yl)-2-[(2-phenyl­cyclo­hex-2-en-1-yl)imino]-1,3-thia­zol­idin-4-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1796 med@iucr.org 1797 1600-5368 2-Methyl­sulfanyl-1,2,4-triazolo[1,5-a]quinazolin-5(4H)-one http://scripts.iucr.org/cgi-bin/paper?bt5914 The non-H atoms of the title compound, C10H8N4OS, lie approximately in a common plane (r.m.s. deviation = 0.058 Å). In the crystal, two mol­ecules are linked across a center of inversion by a pair of N—H⋯N hydrogen bonds, forming a a dimer. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Al-Salahi, R. Al-Omar, M. Abbas, M. Ng, S.W. 2012-06-01 doi:10.1107/S1600536812021757 International Union of Crystallography en The non-H atoms of the title compound, C10H8N4OS, lie approximately in a common plane (r.m.s. deviation = 0.058 Å). In the crystal, two mol­ecules are linked across a center of inversion by a pair of N—H⋯N hydrogen bonds, forming a a dimer. text/html 2-Methyl­sulfanyl-1,2,4-triazolo[1,5-a]quinazolin-5(4H)-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1805 med@iucr.org 1805 1600-5368 2-Methyl­sulfonyl-1,2,4-triazolo[1,5-a]quinazolin-5(4H)-one http://scripts.iucr.org/cgi-bin/paper?bt5915 The triazoloquinazoline fused-ring system of the title compound, C10H8N4O3S, is essentially planar (r.m.s. deviation = 0.027 Å). In the crystal, adjacent mol­ecules are linked by N—H⋯Osulfon­yl hydrogen bonds, generating a helical chain running along the b axis. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Al-Salahi, R. Marzouk, M. Abbas, M. Ng, S.W. 2012-06-01 doi:10.1107/S1600536812021769 International Union of Crystallography en The triazoloquinazoline fused-ring system of the title compound, C10H8N4O3S, is essentially planar (r.m.s. deviation = 0.027 Å). In the crystal, adjacent mol­ecules are linked by N—H⋯Osulfon­yl hydrogen bonds, generating a helical chain running along the b axis. text/html 2-Methyl­sulfonyl-1,2,4-triazolo[1,5-a]quinazolin-5(4H)-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1806 med@iucr.org 1806 1600-5368 5-Chloro-2-methyl­sulfonyl-1,2,4-triazolo[1,5-a]quinazoline http://scripts.iucr.org/cgi-bin/paper?bt5916 The triazoloquinazole fused-ring system of the title compound, C10H7ClN4O2S, is essentially planar (r.m.s. deviation = 0.009 Å). In the methyl­sulfonyl substituent, the two S—O bonds are of equal length [1.402 (2) Å]. In the crystal, adjacent mol­ecules inter­act weakly through Cl⋯N contacts [ca 3.197 (2) Å]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Al-Salahi, R. Al-Omar, M. Marzouk, M. Ng, S.W. 2012-06-01 doi:10.1107/S1600536812021770 International Union of Crystallography en The triazoloquinazole fused-ring system of the title compound, C10H7ClN4O2S, is essentially planar (r.m.s. deviation = 0.009 Å). In the methyl­sulfonyl substituent, the two S—O bonds are of equal length [1.402 (2) Å]. In the crystal, adjacent mol­ecules inter­act weakly through Cl⋯N contacts [ca 3.197 (2) Å]. text/html 5-Chloro-2-methyl­sulfonyl-1,2,4-triazolo[1,5-a]quinazoline text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1809 med@iucr.org 1809 1600-5368 2-Phen­oxy-1,2,4-triazolo[1,5-a]quinazol­in-5(4H)-one http://scripts.iucr.org/cgi-bin/paper?bt5917 The triazoloquinazole ring system in the title compound, C15H10N4O2 is approximately planar (r.m.s. deviation = 0.035 Å). The phenyl ring of the phen­oxy substitutent is aligned at 59.3 (1)° with respect to this ring system. In the crystal, two mol­ecules are linked about a center of inversion by a pair of N—H⋯O hydrogen bonds, generating a dimer. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Al-Salahi, R. Nabih, L. Al-Omar, M. Ng, S.W. 2012-06-01 doi:10.1107/S1600536812021782 International Union of Crystallography en The triazoloquinazole ring system in the title compound, C15H10N4O2 is approximately planar (r.m.s. deviation = 0.035 Å). The phenyl ring of the phen­oxy substitutent is aligned at 59.3 (1)° with respect to this ring system. In the crystal, two mol­ecules are linked about a center of inversion by a pair of N—H⋯O hydrogen bonds, generating a dimer. text/html 2-Phen­oxy-1,2,4-triazolo[1,5-a]quinazol­in-5(4H)-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1808 med@iucr.org 1808 1600-5368 3-Benzyl-8-meth­oxy-2-sulfanyl­idene-1,2,3,4-tetra­hydro­quinazolin-4-one http://scripts.iucr.org/cgi-bin/paper?bt5918 The tetra­hydro­quinazole fused-ring system of the title compound, C16H14N2O2S, is roughly planar (r.m.s. deviation = 0.039 Å); the phenyl ring of the benzyl substituent is aligned at 78.1 (1)° with respect to the mean plane of the fused-ring system. In the crystal, two mol­ecules are linked by a pair of N—H⋯S hydrogen bonds about a center of inversion, generating a dimer. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Al-Salahi, R. Al-Omar, M. Marzouk, M. Ng, S.W. 2012-06-01 doi:10.1107/S1600536812021794 International Union of Crystallography en The tetra­hydro­quinazole fused-ring system of the title compound, C16H14N2O2S, is roughly planar (r.m.s. deviation = 0.039 Å); the phenyl ring of the benzyl substituent is aligned at 78.1 (1)° with respect to the mean plane of the fused-ring system. In the crystal, two mol­ecules are linked by a pair of N—H⋯S hydrogen bonds about a center of inversion, generating a dimer. text/html 3-Benzyl-8-meth­oxy-2-sulfanyl­idene-1,2,3,4-tetra­hydro­quinazolin-4-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1807 med@iucr.org 1807 1600-5368 3-(Prop-2-en-1-yl)-2-sulfanyl­idene-1,2,3,4-tetra­hydro­quinazolin-4-one http://scripts.iucr.org/cgi-bin/paper?bt5919 The tetra­hydro­quinazoline fused-ring system of the title compound, C11H10N2OS, is approximately planar (r.m.s. deviation = 0.019 Å). In the crystal, adjacent mol­ecules are linked by N—H⋯O hydrogen bonds, forming a chain running along the b axis. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Al-Salahi, R. Al-Omar, M. Marzouk, M. Ng, S.W. 2012-06-01 doi:10.1107/S1600536812021800 International Union of Crystallography en The tetra­hydro­quinazoline fused-ring system of the title compound, C11H10N2OS, is approximately planar (r.m.s. deviation = 0.019 Å). In the crystal, adjacent mol­ecules are linked by N—H⋯O hydrogen bonds, forming a chain running along the b axis. text/html 3-(Prop-2-en-1-yl)-2-sulfanyl­idene-1,2,3,4-tetra­hydro­quinazolin-4-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1810 med@iucr.org 1810 1600-5368 N-[2,4-Dioxo-3-aza­tricyclo­[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl]thio­urea http://scripts.iucr.org/cgi-bin/paper?bt5920 In the two independent mol­ecules in the asymmetric unit of the title compound, C13H9N3O2S, the aza­tricyclo­trideca­penta­ene ring system is approximately planar with r.m.s. deviations of 0.022 and 0.033 Å. The urea unit connected to the fused rings is approximately perpendicular [dihedral angles = 82.4 (1) and 82.7 (1)°]. In the crystal, the mol­ecules associate by N—H⋯O hydrogen bonds, forming a chain running along the a axis. The crystal studied was a non-merohedral twin with a fractional contribution of 49.6 (1)% for the minor domain. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Al-Salahi, R. Al-Omar, M. Marzouk, M. Ng, S.W. 2012-06-01 doi:10.1107/S1600536812021812 International Union of Crystallography en In the two independent mol­ecules in the asymmetric unit of the title compound, C13H9N3O2S, the aza­tricyclo­trideca­penta­ene ring system is approximately planar with r.m.s. deviations of 0.022 and 0.033 Å. The urea unit connected to the fused rings is approximately perpendicular [dihedral angles = 82.4 (1) and 82.7 (1)°]. In the crystal, the mol­ecules associate by N—H⋯O hydrogen bonds, forming a chain running along the a axis. The crystal studied was a non-merohedral twin with a fractional contribution of 49.6 (1)% for the minor domain. text/html N-[2,4-Dioxo-3-aza­tricyclo­[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaen-3-yl]thio­urea text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1811 med@iucr.org 1811 1600-5368 3-Ethyl-6-(4-fluoro­phen­yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia­diazine http://scripts.iucr.org/cgi-bin/paper?bt5922 In the title compound, C12H11FN4S, the thia­diazine ring adopts a twist-boat conformation. The dihedral angle between the triazolothia­diazine system and the benzene ring is 10.54 (9)°. The crystal structure is characterized by C—H⋯N hydrogen bonds. The crystal packing also exhibits π–π inter­actions, with a centroid–centroid distance of 3.6348 (15) Å. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Jeyaseelan, S. Devarajegowda, H.C. Sathishkumar, R. D'souza, A.S. D'souza, A. 2012-06-01 doi:10.1107/S160053681202185X International Union of Crystallography en In the title compound, C12H11FN4S, the thia­diazine ring adopts a twist-boat conformation. The dihedral angle between the triazolothia­diazine system and the benzene ring is 10.54 (9)°. The crystal structure is characterized by C—H⋯N hydrogen bonds. The crystal packing also exhibits π–π inter­actions, with a centroid–centroid distance of 3.6348 (15) Å. text/html 3-Ethyl-6-(4-fluoro­phen­yl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thia­diazine text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1860 med@iucr.org 1860 1600-5368 Tris(2-acetyl­cyclo­pentan-1-onato-κ2O,O′)aluminium http://scripts.iucr.org/cgi-bin/paper?fj2551 In the title compound, [Al(C7H9O2)3], the AlIII cation is coordinated by six O atoms from three 2-acetyl­cyclo­penta­nonate ligands in a slightly distorted octa­hedral environment, with Al—O bond lengths in the range 1.882 (2)–1.896 (2) Å. In the crystal, mol­ecules are linked together via C—H⋯O inter­actions. One of the C atoms in one ring has a large thermal motion compared to the other atoms, indicating some possible disorder. However, the treatment of this C atom as disordered over two positions did not give a significant improvement. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Perdih, F. 2012-06-01 doi:10.1107/S1600536812021848 International Union of Crystallography en In the title compound, [Al(C7H9O2)3], the AlIII cation is coordinated by six O atoms from three 2-acetyl­cyclo­penta­nonate ligands in a slightly distorted octa­hedral environment, with Al—O bond lengths in the range 1.882 (2)–1.896 (2) Å. In the crystal, mol­ecules are linked together via C—H⋯O inter­actions. One of the C atoms in one ring has a large thermal motion compared to the other atoms, indicating some possible disorder. However, the treatment of this C atom as disordered over two positions did not give a significant improvement. text/html Tris(2-acetyl­cyclo­pentan-1-onato-κ2O,O′)aluminium text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 781 med@iucr.org 781 1600-5368 4-Hy­droxy-2-methyl-1,1-dioxo-N-phenyl-2H-1λ6,2-benzothia­zine-3-carboxamide http://scripts.iucr.org/cgi-bin/paper?hb6789 In the title mol­ecule, C16H14N2O4S, the thia­zine ring adopts a twist chair conformation with the N and adjacent C atom displaced by 0.966 (3) and 0.386 (4) Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The dihedral angle between the mean planes of the benzene rings is 37.65 (10)°. The mol­ecular structure features an intra­molecular O—H⋯O hydrogen bond, which generates an S(6) ring. In the crystal, mol­ecules are linked by N—H⋯O and C—H⋯O hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Aman, F. Siddiqui, W.A. Ashraf, A. Siddiqui, H.L. Parvez, M. 2012-06-01 doi:10.1107/S1600536812021708 International Union of Crystallography en In the title mol­ecule, C16H14N2O4S, the thia­zine ring adopts a twist chair conformation with the N and adjacent C atom displaced by 0.966 (3) and 0.386 (4) Å, respectively, on the same side of the mean plane formed by the remaining ring atoms. The dihedral angle between the mean planes of the benzene rings is 37.65 (10)°. The mol­ecular structure features an intra­molecular O—H⋯O hydrogen bond, which generates an S(6) ring. In the crystal, mol­ecules are linked by N—H⋯O and C—H⋯O hydrogen bonds. text/html 4-Hy­droxy-2-methyl-1,1-dioxo-N-phenyl-2H-1λ6,2-benzothia­zine-3-carboxamide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1790 med@iucr.org 1790 1600-5368 2,2′-(Piperazine-1,4-di­yl)diacetonitrile http://scripts.iucr.org/cgi-bin/paper?hb6795 The complete mol­ecule of the title compound, C8H12N4, is generated by a crystallographic inversion centre. The piperazine ring adopts a chair conformation with the N-bonded substituents in equatorial positions. In the crystal, mol­ecules are linked by C—H⋯Nc (c = cyanide) hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Gao, W. Yang, J. Wang, X.-L. Zhou, N. Wu, X.-F. 2012-06-01 doi:10.1107/S1600536812021733 International Union of Crystallography en The complete mol­ecule of the title compound, C8H12N4, is generated by a crystallographic inversion centre. The piperazine ring adopts a chair conformation with the N-bonded substituents in equatorial positions. In the crystal, mol­ecules are linked by C—H⋯Nc (c = cyanide) hydrogen bonds. text/html 2,2′-(Piperazine-1,4-di­yl)diacetonitrile text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1798 med@iucr.org 1798 1600-5368 3,5-Bis(4-fluoro­phen­yl)isoxazole http://scripts.iucr.org/cgi-bin/paper?is5139 In the crystal structure of the title compound, C15H9F2NO, the complete mol­ecule is generated by a crystallographic twofold rotation axis and the O and N atoms of the central isoxazole ring are statistically disordered with equal site occupancies. The terminal benzene rings form a dihedral angle of 24.23 (3)° with the isoxazole ring. The dihedral angle between the benzene rings is 47.39 (2)°. No significant inter­molecular inter­actions are observed. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Fun, H.-K. Arshad, S. Samshuddin, S. Narayana, B. Sarojini, B.K. 2012-06-01 doi:10.1107/S160053681202171X International Union of Crystallography en In the crystal structure of the title compound, C15H9F2NO, the complete mol­ecule is generated by a crystallographic twofold rotation axis and the O and N atoms of the central isoxazole ring are statistically disordered with equal site occupancies. The terminal benzene rings form a dihedral angle of 24.23 (3)° with the isoxazole ring. The dihedral angle between the benzene rings is 47.39 (2)°. No significant inter­molecular inter­actions are observed. text/html 3,5-Bis(4-fluoro­phen­yl)isoxazole text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1783 med@iucr.org 1783 1600-5368 3-Phenyl-N,N,N′,N′-tetra­methyl-1-ethyne-1-carboximidamidium bromide http://scripts.iucr.org/cgi-bin/paper?kp2415 The reaction of 3,3,3-tris­(dimethyl­amino)-1-phenyl­prop-1-yne with bromine in pentane yields the title compound, C13H17N2+·Br−. The acetyl­enic bond distance [1.197 (2) Å] is consistent with a C C triple bond. The amidinium C=N bonds [1.325 (2) and 1.330 (2) Å] have double-bond character and the positive charge is delocalized between the two dimethyl­amino groups. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Tiritiris, I. Kantlehner, W. 2012-06-01 doi:10.1107/S1600536812021873 International Union of Crystallography en The reaction of 3,3,3-tris­(dimethyl­amino)-1-phenyl­prop-1-yne with bromine in pentane yields the title compound, C13H17N2+·Br−. The acetyl­enic bond distance [1.197 (2) Å] is consistent with a C C triple bond. The amidinium C=N bonds [1.325 (2) and 1.330 (2) Å] have double-bond character and the positive charge is delocalized between the two dimethyl­amino groups. text/html 3-Phenyl-N,N,N′,N′-tetra­methyl-1-ethyne-1-carboximidamidium bromide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1812 med@iucr.org 1812 1600-5368 2-[Hy­droxy(4-meth­oxy­phen­yl)methyl­idene]indane-1,3-dione http://scripts.iucr.org/cgi-bin/paper?nc2275 In the title compound, C17H12O4, there is an intra­molecular O—H⋯O hydrogen bond. The dihedral angle between the indane ring system [maximun deviation = 0.023 (2) Å] and the benzene ring is 37.42 (9)°. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Gu, J.-C. Zhu, B.-X. Zhang, Y.-Q. 2012-06-01 doi:10.1107/S1600536812021824 International Union of Crystallography en In the title compound, C17H12O4, there is an intra­molecular O—H⋯O hydrogen bond. The dihedral angle between the indane ring system [maximun deviation = 0.023 (2) Å] and the benzene ring is 37.42 (9)°. text/html 2-[Hy­droxy(4-meth­oxy­phen­yl)methyl­idene]indane-1,3-dione text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1907 med@iucr.org 1907 1600-5368 Di-μ-hydroxido-bis­[hemiaqua­(N,N,N′,N′-tetra­methyl­ethane-1,2-diamine)­copper(II)] bis­(tetra­fluoridoborate) http://scripts.iucr.org/cgi-bin/paper?rz2749 The title compound, [Cu2(OH)2(C6H16N2)2(H2O)](BF4)2, consists of dinuclear centrosymmetric [Cu2(OH)2(tmen)2(H2O)]2+ complex cations (tmen = N,N,N′,N′-tetra­methyl­ethane-1,2-diamine) and tetra­fluoridoborate anions. In the cation, the CuII atom shows a slightly distorted square-pyramidal coordination geometry provided by a pair of μ-OH− anions and by the N atoms of a chelate tmen ligand in the basal plane. The apical position is statistically occupied by the O atom of a half-occupancy water mol­ecule. The F atoms of the anion are disordered over three sets of sites with occupancies of 0.598 (9):0.269 (6):0.134 (8). The crystal packing is governed by ionic forces as well as by O—H⋯F hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Haníková, J. Kuchár, J. Trávníček, Z. Černák, J. 2012-06-01 doi:10.1107/S1600536812021836 International Union of Crystallography en The title compound, [Cu2(OH)2(C6H16N2)2(H2O)](BF4)2, consists of dinuclear centrosymmetric [Cu2(OH)2(tmen)2(H2O)]2+ complex cations (tmen = N,N,N′,N′-tetra­methyl­ethane-1,2-diamine) and tetra­fluoridoborate anions. In the cation, the CuII atom shows a slightly distorted square-pyramidal coordination geometry provided by a pair of μ-OH− anions and by the N atoms of a chelate tmen ligand in the basal plane. The apical position is statistically occupied by the O atom of a half-occupancy water mol­ecule. The F atoms of the anion are disordered over three sets of sites with occupancies of 0.598 (9):0.269 (6):0.134 (8). The crystal packing is governed by ionic forces as well as by O—H⋯F hydrogen bonds. text/html Di-μ-hydroxido-bis­[hemiaqua­(N,N,N′,N′-tetra­methyl­ethane-1,2-diamine)­copper(II)] bis­(tetra­fluoridoborate) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 784 med@iucr.org 784 1600-5368 (E)-2-[2-(4-Chloro­benzyl­idene)hydrazin­yl]-4-[3-(morpholin-4-ium-4-yl)propyl­amino]­quinazolin-1-ium bis­(perchlorate) http://scripts.iucr.org/cgi-bin/paper?vm2162 In the title compound, C22H27ClN6O22+·2ClO4−, the mol­ecule adopts an E conformation about the C=N double bond. The quinazoline ring is approximately planar, with an r.m.s. deviation of 0.0432 Å, and forms a dihedral angle of 5.77 (4)° with the chloro­phenyl ring. The crystal packing features N—H⋯O hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Jiang, N. Zuo, J. Zhu, W. Zhao, X. Zhai, X. 2012-06-01 doi:10.1107/S1600536812021678 International Union of Crystallography en In the title compound, C22H27ClN6O22+·2ClO4−, the mol­ecule adopts an E conformation about the C=N double bond. The quinazoline ring is approximately planar, with an r.m.s. deviation of 0.0432 Å, and forms a dihedral angle of 5.77 (4)° with the chloro­phenyl ring. The crystal packing features N—H⋯O hydrogen bonds. text/html (E)-2-[2-(4-Chloro­benzyl­idene)hydrazin­yl]-4-[3-(morpholin-4-ium-4-yl)propyl­amino]­quinazolin-1-ium bis­(perchlorate) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1819 med@iucr.org 1819 1600-5368 3-(1,2-Di-p-tolyl­vin­yl)-2-methyl-1H-indole http://scripts.iucr.org/cgi-bin/paper?bt5910 In the title compound, C25H23N, the indole unit makes a dihedral angles of 79.03 (5) and 61.82 (4)° with the benzene rings. No classical hydrogen bonds are found in the crystal structure. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Senthamizhselvi, R. Bhaskar, G. Seshadri, P.R. Perumal, P.T. Illangovan, K. 2012-06-01 doi:10.1107/S1600536812021617 International Union of Crystallography en In the title compound, C25H23N, the indole unit makes a dihedral angles of 79.03 (5) and 61.82 (4)° with the benzene rings. No classical hydrogen bonds are found in the crystal structure. text/html 3-(1,2-Di-p-tolyl­vin­yl)-2-methyl-1H-indole text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1815 med@iucr.org 1815 1600-5368 rac-(3S,4Z)-3-Chloro-4-[2-(3-fluoro­benzyl­idene)hydrazinyl­idene]-1-methyl-3,4-dihydro-1H-2λ6,1-benzothia­zine-2,2-dione http://scripts.iucr.org/cgi-bin/paper?hb6778 In the title compound, C16H13ClFN3O2S, the dihedral angle between the benzene rings is 4.47 (3)°. The conformation of the thia­zine ring is a half-chair and the Cl atom is in an axial orientation. In the crystal, mol­ecules are linked by C—H⋯F inter­actions, generating C(12) chains propagating in [011]. Aromatic π–π stacking inter­actions [centroid–centroid separations = 3.753 (2) and 3.758 (2) Å] also occur. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Shafiq, M. Tahir, M.N. Khan, I.U. Ahmad, S. 2012-06-01 doi:10.1107/S1600536812021654 International Union of Crystallography en In the title compound, C16H13ClFN3O2S, the dihedral angle between the benzene rings is 4.47 (3)°. The conformation of the thia­zine ring is a half-chair and the Cl atom is in an axial orientation. In the crystal, mol­ecules are linked by C—H⋯F inter­actions, generating C(12) chains propagating in [011]. Aromatic π–π stacking inter­actions [centroid–centroid separations = 3.753 (2) and 3.758 (2) Å] also occur. text/html rac-(3S,4Z)-3-Chloro-4-[2-(3-fluoro­benzyl­idene)hydrazinyl­idene]-1-methyl-3,4-dihydro-1H-2λ6,1-benzothia­zine-2,2-dione text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1787 med@iucr.org 1787 1600-5368 4-[2-(Anthracen-9-yl­methyl­idene)hydrazinyl­idene]-3-chloro-1-methyl-3,4-dihydro-1H-2λ6,1-benzothia­zine-2,2-dione http://scripts.iucr.org/cgi-bin/paper?hb6779 In the title compound, C24H18ClN3O2S, the dihedral angle between the benzene ring and the anthracene ring system is 41.10 (8)°. The thia­zine ring has a half-chair conformation and the Cl atom is in an axial orientation. In the crystal, mol­ecules are linked by C—H⋯O inter­actions, generating C(8) chains along [100]. A C—H⋯N short contact occurs in the mol­ecule, generating an S(6) ring. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Shafiq, M. Tahir, M.N. Khan, I.U. Bokhari, T.H. Asghar, M.N. 2012-06-01 doi:10.1107/S1600536812021642 International Union of Crystallography en In the title compound, C24H18ClN3O2S, the dihedral angle between the benzene ring and the anthracene ring system is 41.10 (8)°. The thia­zine ring has a half-chair conformation and the Cl atom is in an axial orientation. In the crystal, mol­ecules are linked by C—H⋯O inter­actions, generating C(8) chains along [100]. A C—H⋯N short contact occurs in the mol­ecule, generating an S(6) ring. text/html 4-[2-(Anthracen-9-yl­methyl­idene)hydrazinyl­idene]-3-chloro-1-methyl-3,4-dihydro-1H-2λ6,1-benzothia­zine-2,2-dione text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1788 med@iucr.org 1788 1600-5368 (5Z)-5-(2-Hy­droxy­benzyl­idene)-3-(4-methyl­phen­yl)-2-sulfanyl­idene-1,3-thia­zolidin-4-one http://scripts.iucr.org/cgi-bin/paper?hb6792 In the title compound, C17H13NO2S2, the dihedral angles between the 2-sulfanyl­idene-1,3-thia­zolidin-4-one group and the pendant toluene and 2-hy­droxy­benzene rings are 74.62 (6) and 8.73 (12)°, respectively. An intra­molecular C—H⋯S inter­action occurs. In the crystal, inversion dimers linked by pairs of O—H⋯O hydrogen bonds generate R22(16) loops. This link is reinforced by a pair of C—H⋯O hydrogen bonds. The dimers are connected by weak C—H⋯S inter­actions. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Shahwar, D. Tahir, M.N. Kashif, M. Saeed, A. Bukhari, S. 2012-06-01 doi:10.1107/S1600536812021630 International Union of Crystallography en In the title compound, C17H13NO2S2, the dihedral angles between the 2-sulfanyl­idene-1,3-thia­zolidin-4-one group and the pendant toluene and 2-hy­droxy­benzene rings are 74.62 (6) and 8.73 (12)°, respectively. An intra­molecular C—H⋯S inter­action occurs. In the crystal, inversion dimers linked by pairs of O—H⋯O hydrogen bonds generate R22(16) loops. This link is reinforced by a pair of C—H⋯O hydrogen bonds. The dimers are connected by weak C—H⋯S inter­actions. text/html (5Z)-5-(2-Hy­droxy­benzyl­idene)-3-(4-methyl­phen­yl)-2-sulfanyl­idene-1,3-thia­zolidin-4-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1818 med@iucr.org 1818 1600-5368 (E)-4-Bromo-2-[(2,6-diisopropyl­phen­yl)imino­meth­yl]phenol http://scripts.iucr.org/cgi-bin/paper?is5140 In the title compound, C19H22BrNO, the dihedral angle between the benzene rings is 76.17 (14)° and an intra­molecular O—H⋯N hydrogen bond with an S(6) graph-set motif is present. One methyl group is disordered over two sets of sites with site occupancies of 0.66 (3) and 0.34 (3). A weak inter­molecular C—H⋯π inter­action is observed in the crystal structure. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Balamurugan, P. Raja, K.K. Rani, S.K. Chakkaravarthi, G. Rajagopal, G. 2012-06-01 doi:10.1107/S1600536812021605 International Union of Crystallography en In the title compound, C19H22BrNO, the dihedral angle between the benzene rings is 76.17 (14)° and an intra­molecular O—H⋯N hydrogen bond with an S(6) graph-set motif is present. One methyl group is disordered over two sets of sites with site occupancies of 0.66 (3) and 0.34 (3). A weak inter­molecular C—H⋯π inter­action is observed in the crystal structure. text/html (E)-4-Bromo-2-[(2,6-diisopropyl­phen­yl)imino­meth­yl]phenol text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1782 med@iucr.org 1782 1600-5368 Tetra­kis(4-chloro­anilinium) hexa­chlorido­stannate(IV) dichloride http://scripts.iucr.org/cgi-bin/paper?kp2409 The asymmetric unit of the title compound, (C6H7ClN)4[SnCl6]Cl2, comprises two 4-chloro­anilinium cations, half of an [SnCl6]2− anion and a Cl− anion. The SnIV atom, located on a special position on a twofold rotation axis, exhibits an octa­hedral environment. In the crystal, mol­ecules are linked by N—H⋯Cl hydrogen bonds between the 4-chloro­anilinium cations, [SnCl6]2− anions and Cl− anions. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhou, B. Liu, H. 2012-06-01 doi:10.1107/S1600536812021666 International Union of Crystallography en The asymmetric unit of the title compound, (C6H7ClN)4[SnCl6]Cl2, comprises two 4-chloro­anilinium cations, half of an [SnCl6]2− anion and a Cl− anion. The SnIV atom, located on a special position on a twofold rotation axis, exhibits an octa­hedral environment. In the crystal, mol­ecules are linked by N—H⋯Cl hydrogen bonds between the 4-chloro­anilinium cations, [SnCl6]2− anions and Cl− anions. text/html Tetra­kis(4-chloro­anilinium) hexa­chlorido­stannate(IV) dichloride text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 782 med@iucr.org 782 1600-5368 4-(1H-Pyrazol-3-yl)pyridine–terephthalic acid–water (2/1/2) http://scripts.iucr.org/cgi-bin/paper?nk2153 In the title compound, 2C8H7N3·C8H6O4·2H2O, the pyridine and pyrazole rings are approximately coplanar, the dihedral angle between them being 4.69 (9)°. The asymmetric unit consists of half of the terephthalic acid (an inversion centre generates the other half of the mol­ecule), one 4-(1H-pyrazol-3-yl)pyridine (4pp) mol­ecule and one water mol­ecule. In the crystal, two 4pp and one terephthalic acid mol­ecules form a linear three-molecule unit as a result of O—H⋯N hydrogen bonds. These units are further assembled into a three-dimensional network by two types of hydrogen bonds, viz. O—H⋯O and N—H⋯O. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Tan, Z.-D. Tan, F.-J. Tan, B. Zhang, C.-M. 2012-06-01 doi:10.1107/S1600536812021599 International Union of Crystallography en In the title compound, 2C8H7N3·C8H6O4·2H2O, the pyridine and pyrazole rings are approximately coplanar, the dihedral angle between them being 4.69 (9)°. The asymmetric unit consists of half of the terephthalic acid (an inversion centre generates the other half of the mol­ecule), one 4-(1H-pyrazol-3-yl)pyridine (4pp) mol­ecule and one water mol­ecule. In the crystal, two 4pp and one terephthalic acid mol­ecules form a linear three-molecule unit as a result of O—H⋯N hydrogen bonds. These units are further assembled into a three-dimensional network by two types of hydrogen bonds, viz. O—H⋯O and N—H⋯O. text/html 4-(1H-Pyrazol-3-yl)pyridine–terephthalic acid–water (2/1/2) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1942 med@iucr.org 1942 1600-5368 5,5-Dimethyl-2,2-bis­(pyridin-2-yl)-1,3-diazinane http://scripts.iucr.org/cgi-bin/paper?rz2740 In the mol­ecule of the title compound, C16H20N4, the 1,3-diazinane ring adopts a chair conformation and the dihedral angle formed by the pyridine rings is 78.64 (8)°. The mol­ecular conformation is stabilized by an intra­molecular C—H⋯N hydrogen bond, forming an S(6) ring motif. In the crystal, centrosymmetrically related mol­ecules are linked into dimers by pairs of N—H⋯N hydrogen bonds, generating rings of R22(10) graph-set motif. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Warad, I. Alruwaili, A. Al-Resayes, S.I. Choudhary, M.I. Yousuf, S. 2012-06-01 doi:10.1107/S1600536812021629 International Union of Crystallography en In the mol­ecule of the title compound, C16H20N4, the 1,3-diazinane ring adopts a chair conformation and the dihedral angle formed by the pyridine rings is 78.64 (8)°. The mol­ecular conformation is stabilized by an intra­molecular C—H⋯N hydrogen bond, forming an S(6) ring motif. In the crystal, centrosymmetrically related mol­ecules are linked into dimers by pairs of N—H⋯N hydrogen bonds, generating rings of R22(10) graph-set motif. text/html 5,5-Dimethyl-2,2-bis­(pyridin-2-yl)-1,3-diazinane text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1786 med@iucr.org 1786 1600-5368 (±)-Bis(1-carb­oxy-2-phenyl­ethanaminium) hexa­fluoro­silicate(VI) http://scripts.iucr.org/cgi-bin/paper?ez2295 The asymmetric unit of the title fluoro­silicate salt, 2C9H12NO2+·SiF62−, consists of a phenylalaninium cation and half of a fluorosilicate anion, the Si atom being located on an inversion center. In the crystal, all of the F atoms act as hydrogen-bond acceptors and link the cations through different graph-set motifs, forming layers developing parallel to (100). http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Belhouas, R. Bouacida, S. Boudaren, C. Daran, J.-C. Roisnel, T. 2012-06-01 doi:10.1107/S1600536812021587 International Union of Crystallography en The asymmetric unit of the title fluoro­silicate salt, 2C9H12NO2+·SiF62−, consists of a phenylalaninium cation and half of a fluorosilicate anion, the Si atom being located on an inversion center. In the crystal, all of the F atoms act as hydrogen-bond acceptors and link the cations through different graph-set motifs, forming layers developing parallel to (100). text/html (±)-Bis(1-carb­oxy-2-phenyl­ethanaminium) hexa­fluoro­silicate(VI) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1791 med@iucr.org 1792 1600-5368 2-Benzyl-3-hy­droxy-3-methyl-2,3-dihydro-1H-isoindol-1-one http://scripts.iucr.org/cgi-bin/paper?nr2026 In the title compound, C16H15NO2, the isoindoline ring system is approximately planar (mean deviation = 0.0186 Å) and makes a dihedral angle of 61.91 (4)° with the phenyl ring. In the crystal, mol­ecules form inversion dimers via pairs of O—H⋯O hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Wang, H.-Y. Yang, J.-K. 2012-06-01 doi:10.1107/S1600536812021575 International Union of Crystallography en In the title compound, C16H15NO2, the isoindoline ring system is approximately planar (mean deviation = 0.0186 Å) and makes a dihedral angle of 61.91 (4)° with the phenyl ring. In the crystal, mol­ecules form inversion dimers via pairs of O—H⋯O hydrogen bonds. text/html 2-Benzyl-3-hy­droxy-3-methyl-2,3-dihydro-1H-isoindol-1-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1795 med@iucr.org 1795 1600-5368 2-Bromo-2-methyl-1-[4-(methyl­sulfan­yl)phen­yl]propan-1-one http://scripts.iucr.org/cgi-bin/paper?bg2458 In the title compound, C11H13BrOS, the thio­ether unit and the phenyl ring adopt an essentially planar conformation, with a maximum deviation of 0.063 Å. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, extending in zigzag chains along the b axis. A weak intra­molecular C—H⋯Br hydrogen bond is also observed, which forms an S(6) ring motif. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Liu, F. Ren, S.-Y. Yang, W.-J. 2012-06-01 doi:10.1107/S1600536812021472 International Union of Crystallography en In the title compound, C11H13BrOS, the thio­ether unit and the phenyl ring adopt an essentially planar conformation, with a maximum deviation of 0.063 Å. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds, extending in zigzag chains along the b axis. A weak intra­molecular C—H⋯Br hydrogen bond is also observed, which forms an S(6) ring motif. text/html 2-Bromo-2-methyl-1-[4-(methyl­sulfan­yl)phen­yl]propan-1-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1759 med@iucr.org 1759 1600-5368 4-[(E)-({4-[(4-Amino­phen­yl)sulfon­yl]phen­yl}imino)­meth­yl]phenol ethanol monosolvate http://scripts.iucr.org/cgi-bin/paper?bq2358 In the title compound, C19H16N2O3S·C2H6O, the 4-hy­droxy­benzyl­idene group is oriented at dihedral angles of 73.17 (7) and 77.06 (7)° with respect to the aniline groups. The sulfonyl group make dihedral angles of 44.89 (13) and 59.16 (12)° with the adjacent aniline groups. In the crystal, a two-dimensional polymeric network parallel to (010) is formed by N—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds. There also exist π–π inter­actions with a distance of 3.5976 (18) Å between the centroids of hy­droxy­phenyl rings. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Afzal, S. Akhter, Z. Tahir, M.N. 2012-06-01 doi:10.1107/S1600536812021563 International Union of Crystallography en In the title compound, C19H16N2O3S·C2H6O, the 4-hy­droxy­benzyl­idene group is oriented at dihedral angles of 73.17 (7) and 77.06 (7)° with respect to the aniline groups. The sulfonyl group make dihedral angles of 44.89 (13) and 59.16 (12)° with the adjacent aniline groups. In the crystal, a two-dimensional polymeric network parallel to (010) is formed by N—H⋯O, O—H⋯N and O—H⋯O hydrogen bonds. There also exist π–π inter­actions with a distance of 3.5976 (18) Å between the centroids of hy­droxy­phenyl rings. text/html 4-[(E)-({4-[(4-Amino­phen­yl)sulfon­yl]phen­yl}imino)­meth­yl]phenol ethanol monosolvate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1789 med@iucr.org 1789 1600-5368 K2[FeII3(P2O7)2(H2O)2] http://scripts.iucr.org/cgi-bin/paper?br2202 The title compound, dipotassium diaqua­bis­(diphosphato)triferrate(II), K2[FeII3(P2O7)2(H2O)2], was synthesized under solvothermal conditions. The crystal structure is isotypic with its Co analogue. In the structure, there are two crystallographically distinct Fe positions; one lies on an inversion center, the other on a general position. The first Fe2+ cation adopts a regular octa­hedral coordination with six O atoms, whereas the other is coordinated by five O atoms and a water mol­ecule. The [FeO6] octa­hedron shares its trans-edges with an adjacent [FeO5(H2O)] octahedron; in turn, the [FeO5(H2O)] octa­hedron shares skew-edges with a neighbouring [FeO6] octa­hedron and an [FeO5(H2O)] octa­hedron, resulting in a zigzag octa­hedral chain running along [001]. The zigzag chains are linked to each other by the P2O7 diphosphate groups, leading to a corrugated iron diphosphate layer, [Fe3(P2O7)2(H2O)2]2−, parallel to (100). The inter­layer space is occupied by K+ cations, which adopt an eight-coordination to seven O atoms and one water mol­ecule from a neighbouring iron diphosphate layer. Thus, the K+ ions not only compensate the negative charge of the layer but also link the layers into a network structure. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Yang, J. Zhang, X. Liu, B. Sun, W. Huang, Y.-X. 2012-06-01 doi:10.1107/S1600536812021484 International Union of Crystallography en The title compound, dipotassium diaqua­bis­(diphosphato)triferrate(II), K2[FeII3(P2O7)2(H2O)2], was synthesized under solvothermal conditions. The crystal structure is isotypic with its Co analogue. In the structure, there are two crystallographically distinct Fe positions; one lies on an inversion center, the other on a general position. The first Fe2+ cation adopts a regular octa­hedral coordination with six O atoms, whereas the other is coordinated by five O atoms and a water mol­ecule. The [FeO6] octa­hedron shares its trans-edges with an adjacent [FeO5(H2O)] octahedron; in turn, the [FeO5(H2O)] octa­hedron shares skew-edges with a neighbouring [FeO6] octa­hedron and an [FeO5(H2O)] octa­hedron, resulting in a zigzag octa­hedral chain running along [001]. The zigzag chains are linked to each other by the P2O7 diphosphate groups, leading to a corrugated iron diphosphate layer, [Fe3(P2O7)2(H2O)2]2−, parallel to (100). The inter­layer space is occupied by K+ cations, which adopt an eight-coordination to seven O atoms and one water mol­ecule from a neighbouring iron diphosphate layer. Thus, the K+ ions not only compensate the negative charge of the layer but also link the layers into a network structure. text/html K2[FeII3(P2O7)2(H2O)2] text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 inorganic compounds 47 med@iucr.org 48 1600-5368 1-Isopropyl-4,7-dimethyl-2,8-dinitro­naphthalene http://scripts.iucr.org/cgi-bin/paper?bt5912 The title compound, C15H16N2O4, was synthesized from a mixture of α-himachalene (2-methyl­ene-6,6,9-trimethyl­bicyclo­[5.4.O1,7]undec-8-ene) and β-himachalene (2,6,6,9-tetra­methyl­bicyclo­[5.4.01,7]undeca-1,8-diene) which were isolated from an oil of the Atlas cedar (Cedrus atlantica). The asymmetric unit contains two independent mol­ecules. In each of the two mol­ecules, two O atoms of one nitro group are disordered over two sets of sites with site-occupancy factors of 0.636 (5):0.364 (5) and 0.832 (5):0.168 (5). The crystal structure features weak C—H⋯O hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Chakkar, M. Oughris, N. Benharref, A. Daran, J.-C. Berraho, M. 2012-06-01 doi:10.1107/S1600536812021514 International Union of Crystallography en The title compound, C15H16N2O4, was synthesized from a mixture of α-himachalene (2-methyl­ene-6,6,9-trimethyl­bicyclo­[5.4.O1,7]undec-8-ene) and β-himachalene (2,6,6,9-tetra­methyl­bicyclo­[5.4.01,7]undeca-1,8-diene) which were isolated from an oil of the Atlas cedar (Cedrus atlantica). The asymmetric unit contains two independent mol­ecules. In each of the two mol­ecules, two O atoms of one nitro group are disordered over two sets of sites with site-occupancy factors of 0.636 (5):0.364 (5) and 0.832 (5):0.168 (5). The crystal structure features weak C—H⋯O hydrogen bonds. text/html 1-Isopropyl-4,7-dimethyl-2,8-dinitro­naphthalene text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1893 med@iucr.org 1893 1600-5368 (E)-1-[4-(3-Bromo­prop­oxy)phen­yl]-2-p-tolyl­diazene http://scripts.iucr.org/cgi-bin/paper?cv5298 In the title mol­ecule, C16H17BrN2O, the benzene rings, bridged by a diazene fragment, form a dihedral angle of 6.3 (2)°. The crystal packing exhibits relatively short Br⋯Br contacts of 3.6989 (14) Å. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Yu, Z.-X. Li, B. 2012-06-01 doi:10.1107/S1600536812021538 International Union of Crystallography en In the title mol­ecule, C16H17BrN2O, the benzene rings, bridged by a diazene fragment, form a dihedral angle of 6.3 (2)°. The crystal packing exhibits relatively short Br⋯Br contacts of 3.6989 (14) Å. text/html (E)-1-[4-(3-Bromo­prop­oxy)phen­yl]-2-p-tolyl­diazene text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1761 med@iucr.org 1761 1600-5368 Aqua­[6-carboxyl­ato-N′-(pyridin-2-yl­methyl­idene)pyridine-2-carbohydrazidato]copper(II) trihydrate http://scripts.iucr.org/cgi-bin/paper?hg5211 In the title compound, [Cu(C13H8N4O3)(H2O)]·3H2O, the complex molecule, except for the aqua ligand, is essentially planar [r.m.s. deviation = 0.034 (2) Å]. The coordination polyhedron of the Cu2+ cation is a square-pyramid, with the aqua ligand at the apex. The compound exhibits a three-dimensional structure, which is is stabilized by O—H⋯O and O—-H⋯N hydrogen bonds and π–π inter­actions [centroid–centroid distance = 2.987 (3) Å]. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Huang, Y.-M. Wu, W.-S. Wang, X.-Y. 2012-06-01 doi:10.1107/S1600536812021447 International Union of Crystallography en In the title compound, [Cu(C13H8N4O3)(H2O)]·3H2O, the complex molecule, except for the aqua ligand, is essentially planar [r.m.s. deviation = 0.034 (2) Å]. The coordination polyhedron of the Cu2+ cation is a square-pyramid, with the aqua ligand at the apex. The compound exhibits a three-dimensional structure, which is is stabilized by O—H⋯O and O—-H⋯N hydrogen bonds and π–π inter­actions [centroid–centroid distance = 2.987 (3) Å]. text/html Aqua­[6-carboxyl­ato-N′-(pyridin-2-yl­methyl­idene)pyridine-2-carbohydrazidato]copper(II) trihydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 783 med@iucr.org 783 1600-5368 3-(Adamantan-1-yl)-4-methyl-1-[(4-phenyl­piperazin-1-yl)meth­yl]-1H-1,2,4-triazole-5(4H)-thione dichloro­methane hemisolvate http://scripts.iucr.org/cgi-bin/paper?hg5226 The asymmetric unit of the title dichloro­methane hemisolvate, C24H33N5S·0.5CH2Cl2, comprises an adamantan­yl/triazole derivative and half a CH2Cl2 mol­ecule of crystallization; the latter is disordered about a twofold axis of symmetry. The piperazine ring has a chair conformation and the two N-bound substituents occupy equatorial positions. The piperazine residue is almost normal to the triazole ring [N—N—C—N torsion angle = −79.9 (3)°] so that to a first approximation, the mol­ecule has an L-shape. Linear supra­molecular chains parallel to [001] are formed via C—H⋯S inter­actions. Two such chains are linked into a double chain via C—H⋯Cl inter­actions involving the disordered CH2Cl2 mol­ecules of solvation. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 El-Emam, A.A. Al-Omar, M.A. Al-Tamimi, A.-M.S. Ng, S.W. Tiekink, E.R.T. 2012-06-01 doi:10.1107/S1600536812021393 International Union of Crystallography en The asymmetric unit of the title dichloro­methane hemisolvate, C24H33N5S·0.5CH2Cl2, comprises an adamantan­yl/triazole derivative and half a CH2Cl2 mol­ecule of crystallization; the latter is disordered about a twofold axis of symmetry. The piperazine ring has a chair conformation and the two N-bound substituents occupy equatorial positions. The piperazine residue is almost normal to the triazole ring [N—N—C—N torsion angle = −79.9 (3)°] so that to a first approximation, the mol­ecule has an L-shape. Linear supra­molecular chains parallel to [001] are formed via C—H⋯S inter­actions. Two such chains are linked into a double chain via C—H⋯Cl inter­actions involving the disordered CH2Cl2 mol­ecules of solvation. text/html 3-(Adamantan-1-yl)-4-methyl-1-[(4-phenyl­piperazin-1-yl)meth­yl]-1H-1,2,4-triazole-5(4H)-thione dichloro­methane hemisolvate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1772 med@iucr.org 1773 1600-5368 3-Ethenyl-1-(4-methyl­phenyl­sulfon­yl)-1H-indole http://scripts.iucr.org/cgi-bin/paper?hg5227 Two independent but very similar mol­ecules comprise the asymmetric unit of the title compound, C17H15NO2S. The mol­ecules have L-shapes with the dihedral angles between the fused-ring system (r.m.s. deviations = 0.036 and 0.019 Å, respectively) and the benzene ring being almost the same, i.e. 82.98 (12) and 84.46 (13)°, respectively. The terminal ethenyl group is almost coplanar with the ring to which it is connected [C—C—C—C torsion angles = −173.7 (4) and −171.7 (4)°, respectively]. Supra­molecular arrays parallel to (-124) stabilized by C—H⋯O and C—H⋯π inter­actions feature in the crystal packing. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zukerman-Schpector, J. Wulf, G.D. Stefani, H.A. Vasconcelos, S.N.S. Ng, S.W. Tiekink, E.R.T. 2012-06-01 doi:10.1107/S1600536812021526 International Union of Crystallography en Two independent but very similar mol­ecules comprise the asymmetric unit of the title compound, C17H15NO2S. The mol­ecules have L-shapes with the dihedral angles between the fused-ring system (r.m.s. deviations = 0.036 and 0.019 Å, respectively) and the benzene ring being almost the same, i.e. 82.98 (12) and 84.46 (13)°, respectively. The terminal ethenyl group is almost coplanar with the ring to which it is connected [C—C—C—C torsion angles = −173.7 (4) and −171.7 (4)°, respectively]. Supra­molecular arrays parallel to (-124) stabilized by C—H⋯O and C—H⋯π inter­actions feature in the crystal packing. text/html 3-Ethenyl-1-(4-methyl­phenyl­sulfon­yl)-1H-indole text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1829 med@iucr.org 1830 1600-5368 O-Propyl N-phenyl­thio­carbamate http://scripts.iucr.org/cgi-bin/paper?hg5228 Two independent mol­ecules comprise the asymmetric unit in the title thio­carbamide derivative, C10H13NOS. These differ in the relative orientations of terminal ethyl groups [C—C—C—O torsion angles = −66.95 (13) and 55.92 (13)°, respectively]. The phenyl ring is twisted out of the plane of the central residue [Cq—N—Cph—Cph = −146.20 (12) and −144.15 (12)°, respectively; q = quaternary and ph = phen­yl]. The independent mol­ecules are linked into a dimeric aggregate by N—H⋯S hydrogen bonds and an eight-membered thio­amide {⋯H—N—C=S}2 synthon. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Sudkaow, P. Yeo, C.I. Ng, S.W. Tiekink, E.R.T. 2012-06-01 doi:10.1107/S160053681202140X International Union of Crystallography en Two independent mol­ecules comprise the asymmetric unit in the title thio­carbamide derivative, C10H13NOS. These differ in the relative orientations of terminal ethyl groups [C—C—C—O torsion angles = −66.95 (13) and 55.92 (13)°, respectively]. The phenyl ring is twisted out of the plane of the central residue [Cq—N—Cph—Cph = −146.20 (12) and −144.15 (12)°, respectively; q = quaternary and ph = phen­yl]. The independent mol­ecules are linked into a dimeric aggregate by N—H⋯S hydrogen bonds and an eight-membered thio­amide {⋯H—N—C=S}2 synthon. text/html O-Propyl N-phenyl­thio­carbamate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1774 med@iucr.org 1774 1600-5368 Bis(2,S-dimethyl­dithio­carbazate-κ2N3,S)(nitrato-κO)copper(II) nitrate http://scripts.iucr.org/cgi-bin/paper?hg5229 The title complex, [Cu(NO3)(C3H8N2S2)2]NO3, represents a low-symmetry polymorph (P-1, Z = 4) of a previously reported form [P-1, Z = 2; Ali et al. (2011). Polyhedron, 30, 542–548]. The CuII atom in each independent cation is found within a distorted square-pyramidal N2S2O coordination geometry defined by two N,S-bidentate ligands and an O atom derived from a monodentate nitrate. The primary difference between the cations is found in the relative orientations of the coordinated nitrate groups, which are directed to opposite sides of the mol­ecule. Supra­molecular layers along [110] and sustained by N—H⋯O inter­actions feature in the crystal packing. These are connected along the c axis by C—H⋯O inter­actions. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Hazari, S.K.S. Dey, B.K. Ganguly, B. Ng, S.W. Tiekink, E.R.T. 2012-06-01 doi:10.1107/S1600536812021423 International Union of Crystallography en The title complex, [Cu(NO3)(C3H8N2S2)2]NO3, represents a low-symmetry polymorph (P-1, Z = 4) of a previously reported form [P-1, Z = 2; Ali et al. (2011). Polyhedron, 30, 542–548]. The CuII atom in each independent cation is found within a distorted square-pyramidal N2S2O coordination geometry defined by two N,S-bidentate ligands and an O atom derived from a monodentate nitrate. The primary difference between the cations is found in the relative orientations of the coordinated nitrate groups, which are directed to opposite sides of the mol­ecule. Supra­molecular layers along [110] and sustained by N—H⋯O inter­actions feature in the crystal packing. These are connected along the c axis by C—H⋯O inter­actions. text/html Bis(2,S-dimethyl­dithio­carbazate-κ2N3,S)(nitrato-κO)copper(II) nitrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 779 med@iucr.org 780 1600-5368 N,N′-Bis(4-methyl­phen­yl)-N′′-(2,2,2-trichloro­acet­yl)phospho­ric triamide http://scripts.iucr.org/cgi-bin/paper?lh5469 The P atom in the title compound, C16H17Cl3N3O2P, is bonded in a distorted tetra­hedral geometry with the phosphoryl and carbonyl groups anti with respect to one another. In the crystal, mol­ecules are linked through (N—H)2⋯O(=P) and N—H⋯O(=C) hydrogen bonds into chains along [001]. The phosphoryl O atom acts as a double hydrogen-bond acceptor. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Raissi Shabari, A. Pourayoubi, M. Fadaei, H. Nečas, M. Babiak, M. 2012-06-01 doi:10.1107/S160053681202154X International Union of Crystallography en The P atom in the title compound, C16H17Cl3N3O2P, is bonded in a distorted tetra­hedral geometry with the phosphoryl and carbonyl groups anti with respect to one another. In the crystal, mol­ecules are linked through (N—H)2⋯O(=P) and N—H⋯O(=C) hydrogen bonds into chains along [001]. The phosphoryl O atom acts as a double hydrogen-bond acceptor. text/html N,N′-Bis(4-methyl­phen­yl)-N′′-(2,2,2-trichloro­acet­yl)phospho­ric triamide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1813 med@iucr.org 1813 1600-5368 2-Amino-4,6-dimeth­oxy­pyrimidin-1-ium 2,2-dichloro­acetate http://scripts.iucr.org/cgi-bin/paper?lh5473 In the title salt, C6H10N3O2+·C2HCl2O2−, two cations and two anions are linked by N—H⋯O hydrogen bonds, forming chains along the c axis. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Lin, C.-H. Liu, N.-S. 2012-06-01 doi:10.1107/S1600536812021496 International Union of Crystallography en In the title salt, C6H10N3O2+·C2HCl2O2−, two cations and two anions are linked by N—H⋯O hydrogen bonds, forming chains along the c axis. text/html 2-Amino-4,6-dimeth­oxy­pyrimidin-1-ium 2,2-dichloro­acetate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1898 med@iucr.org 1898 1600-5368 Dibromidobis[1-(2-bromo­benz­yl)-3-(pyrimidin-2-yl)-1H-imidazol-2(3H)-one]copper(II) http://scripts.iucr.org/cgi-bin/paper?ru2034 In the title complex, [CuBr2(C14H11BrN4O)2], the CuII ion is located on an inversion centre and is coordinated by two ketonic O atoms, two N atoms and two Br atoms, forming a distorted octahedral coordination environment. The two carbonyl groups are trans positioned with C=O bond lengths of 1.256 (5) Å, in agreement with a classical carbonyl bond. The Cu—O bond length is 2.011 (3) Å. The two bromo­benzyl rings are approximately parallel to one another, forming a dihedral angle of 70.1 (4)° with the coordination plane. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Lu, C.-X. 2012-06-01 doi:10.1107/S1600536812021460 International Union of Crystallography en In the title complex, [CuBr2(C14H11BrN4O)2], the CuII ion is located on an inversion centre and is coordinated by two ketonic O atoms, two N atoms and two Br atoms, forming a distorted octahedral coordination environment. The two carbonyl groups are trans positioned with C=O bond lengths of 1.256 (5) Å, in agreement with a classical carbonyl bond. The Cu—O bond length is 2.011 (3) Å. The two bromo­benzyl rings are approximately parallel to one another, forming a dihedral angle of 70.1 (4)° with the coordination plane. text/html Dibromidobis[1-(2-bromo­benz­yl)-3-(pyrimidin-2-yl)-1H-imidazol-2(3H)-one]copper(II) text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 785 med@iucr.org 785 1600-5368 Bis(4′-chloro-2,2′:6′,2′′-terpyridine-κ3N,N′,N′′)ruthenium(II) dichloride dihydrate http://scripts.iucr.org/cgi-bin/paper?rz2748 In the cation of the title compound, [Ru(C15H10ClN3)2]Cl2·2H2O, the metal atom exhibits a distorted octa­hedral coordination geometry provided by the N atoms of two tridentate terpyridine ligands. The ligands are approximately planar [maximum deviation = 0.156 (5) Å] and form a dihedral angle of 87.0 (3)°. In the crystal, the cations, anions and water mol­ecules are linked into a three-dimensional network by C—H⋯Cl, C—H⋯O and O—H⋯Cl hydrogen bonds. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Wang, Y. Jiao, R. Qiu, X.-L. Wang, J. Huang, W. 2012-06-01 doi:10.1107/S1600536812021459 International Union of Crystallography en In the cation of the title compound, [Ru(C15H10ClN3)2]Cl2·2H2O, the metal atom exhibits a distorted octa­hedral coordination geometry provided by the N atoms of two tridentate terpyridine ligands. The ligands are approximately planar [maximum deviation = 0.156 (5) Å] and form a dihedral angle of 87.0 (3)°. In the crystal, the cations, anions and water mol­ecules are linked into a three-dimensional network by C—H⋯Cl, C—H⋯O and O—H⋯Cl hydrogen bonds. text/html Bis(4′-chloro-2,2′:6′,2′′-terpyridine-κ3N,N′,N′′)ruthenium(II) dichloride dihydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 777 med@iucr.org 778 1600-5368 Bis{2-[bis­(3,5-dimethyl-1H-pyrazol-1-yl-κN2)meth­yl]pyridine-κN}cobalt(II) dinitrate http://scripts.iucr.org/cgi-bin/paper?su2416 The central CoII ion in the title complex, [Co(C16H19N5)2](NO3)2, is located on a twofold rotation axis and has a slightly distorted octa­hedral coordination sphere. It is bonded to six N atoms from two 2-[bis­(3,5-dimethyl-1H-pyrazol-1-yl)meth­yl]pyridine ligands. In the crystal, mol­ecules are linked by weak C—H⋯O inter­actions. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Xiao, C.-H. Song, X.-Y. Sun, Z. Cao, P. Pang, T. 2012-06-01 doi:10.1107/S1600536812021435 International Union of Crystallography en The central CoII ion in the title complex, [Co(C16H19N5)2](NO3)2, is located on a twofold rotation axis and has a slightly distorted octa­hedral coordination sphere. It is bonded to six N atoms from two 2-[bis­(3,5-dimethyl-1H-pyrazol-1-yl)meth­yl]pyridine ligands. In the crystal, mol­ecules are linked by weak C—H⋯O inter­actions. text/html Bis{2-[bis­(3,5-dimethyl-1H-pyrazol-1-yl-κN2)meth­yl]pyridine-κN}cobalt(II) dinitrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 metal-organic compounds 857 med@iucr.org 857 1600-5368 4-Hy­droxy­anilinium 2-chloro­acetate http://scripts.iucr.org/cgi-bin/paper?xu5534 In the crystal of the title salt, C6H8NO+·C2H2ClO2−, the 4-hy­droxy­anilinium cation links to adjacent chloro­acetate anions via N—H⋯O and O—H⋯O hydrogen bonds; weak C—H⋯O inter­actions also occur between the anions and cations. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Wang, Y.-C. 2012-06-01 doi:10.1107/S1600536812021411 International Union of Crystallography en In the crystal of the title salt, C6H8NO+·C2H2ClO2−, the 4-hy­droxy­anilinium cation links to adjacent chloro­acetate anions via N—H⋯O and O—H⋯O hydrogen bonds; weak C—H⋯O inter­actions also occur between the anions and cations. text/html 4-Hy­droxy­anilinium 2-chloro­acetate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1883 med@iucr.org 1883 1600-5368 2,3-Dihydro­pyrrolo­[2,1-b]quinazoline-9(1H)-thione http://scripts.iucr.org/cgi-bin/paper?bt5913 In the crystal, mol­ecules of the title compound, C11H10N2S, are connected by C—H⋯N inter­actions around threefold axes. Furthermore, they form stacks along the c axis showing π–π inter­actions between pyrimidine rings [centroid–centroid distance = 3.721 (1) Å]. The central ring is essentially planar with an r.m.s. deviation of 0.007 Å. The five-membered ring adopts an envelope conformation with the flap atom deviating by 0.241 (4) Å from the mean plane (r.m.s. deviation = 0.002 Å) through the other four ring atoms. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Nasrullayev, A.O. Elmuradov, B.Z. Turgunov, K.K. Tashkhodjaev, B. Shakhidoyatov, K.M. 2012-06-01 doi:10.1107/S1600536812021228 International Union of Crystallography en In the crystal, mol­ecules of the title compound, C11H10N2S, are connected by C—H⋯N inter­actions around threefold axes. Furthermore, they form stacks along the c axis showing π–π inter­actions between pyrimidine rings [centroid–centroid distance = 3.721 (1) Å]. The central ring is essentially planar with an r.m.s. deviation of 0.007 Å. The five-membered ring adopts an envelope conformation with the flap atom deviating by 0.241 (4) Å from the mean plane (r.m.s. deviation = 0.002 Å) through the other four ring atoms. text/html 2,3-Dihydro­pyrrolo­[2,1-b]quinazoline-9(1H)-thione text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1746 med@iucr.org 1746 1600-5368 (4RS)-Methyl 4-cyano-4-cyclo­hexyl-4-phenyl­butano­ate http://scripts.iucr.org/cgi-bin/paper?fb2251 In the crystal structure of the title compound, C18H23NO2, there are only van der Waals inter­actions present. The cyclo­hexyl ring has a chair conformation. The longer axes of the displacement parameters of the non-H atoms forming the ethyl­methyl­carboxyl­ate skeleton are perpendicular to the plane through the non-H atoms of this skeleton. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Sun, G.-S. Hu, Y.-L. Huang, D.-F. Xu, C.-M. 2012-06-01 doi:10.1107/S1600536812021320 International Union of Crystallography en In the crystal structure of the title compound, C18H23NO2, there are only van der Waals inter­actions present. The cyclo­hexyl ring has a chair conformation. The longer axes of the displacement parameters of the non-H atoms forming the ethyl­methyl­carboxyl­ate skeleton are perpendicular to the plane through the non-H atoms of this skeleton. text/html (4RS)-Methyl 4-cyano-4-cyclo­hexyl-4-phenyl­butano­ate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1894 med@iucr.org 1894 1600-5368 3,3,3′,3′-Tetra­methyl-6,6′-bis­[(pyridin-4-yl)meth­oxy]-1,1′-spiro­biindane ­monohydrate http://scripts.iucr.org/cgi-bin/paper?go2055 The asymmetric unit in the title compound, C33H34N2O2·H2O, consists of a V-shaped mol­ecule and a water mol­ecule to which it is hydrogen bonded. The angle between the mean planes of the two spiro-connected indane groups is 77.06 (5)°. The two five-membered rings of the indane groups have envelope conformations with the methyl­ene atoms adjacent to the spiro C atom forming the flaps. They have deviations from the mean plane of the other four atoms in the rings of 0.374 (4) and 0.362 (4) Å. In the crystal, molecules are linked to form inversion dimers via O—H⋯N hydrogen bonds involving the pyridine N atoms and the solvent water mol­ecule. The dimers are linked into a chain along the b axis by π–π stacking inter­actions between a pyridine ring and its centrosymmetrically related ring in an adjacent dimer. The centroid–centroid distance between the planes is 3.7756 (17) Å, the perpendicular distance is 3.4478 (11) Å and the offset is 1.539 Å. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zhang, Y.-J. Sun, Y. Gao, S.-M. Jiang, X.-Q. Deng, Y.-H. 2012-06-01 doi:10.1107/S1600536812021289 International Union of Crystallography en The asymmetric unit in the title compound, C33H34N2O2·H2O, consists of a V-shaped mol­ecule and a water mol­ecule to which it is hydrogen bonded. The angle between the mean planes of the two spiro-connected indane groups is 77.06 (5)°. The two five-membered rings of the indane groups have envelope conformations with the methyl­ene atoms adjacent to the spiro C atom forming the flaps. They have deviations from the mean plane of the other four atoms in the rings of 0.374 (4) and 0.362 (4) Å. In the crystal, molecules are linked to form inversion dimers via O—H⋯N hydrogen bonds involving the pyridine N atoms and the solvent water mol­ecule. The dimers are linked into a chain along the b axis by π–π stacking inter­actions between a pyridine ring and its centrosymmetrically related ring in an adjacent dimer. The centroid–centroid distance between the planes is 3.7756 (17) Å, the perpendicular distance is 3.4478 (11) Å and the offset is 1.539 Å. text/html 3,3,3′,3′-Tetra­methyl-6,6′-bis­[(pyridin-4-yl)meth­oxy]-1,1′-spiro­biindane ­monohydrate text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1763 med@iucr.org 1764 1600-5368 Dimethyl[(E)-(2-nitromethylidene-1,3-dithiolan-4-yl)methyl]amine http://scripts.iucr.org/cgi-bin/paper?hg5213 In the title compound, C7H12N2O2S2, the conformation of the dithia­cyclo­pentane ring is a half-chair, with a total puckering amplitude QT = 0.473 (5) Å. Inter­molecular C—H⋯N and C—H⋯O inter­actions help to establish the packing. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Yang, S.-H. Zhai, Z.-W. 2012-06-01 doi:10.1107/S1600536812021307 International Union of Crystallography en In the title compound, C7H12N2O2S2, the conformation of the dithia­cyclo­pentane ring is a half-chair, with a total puckering amplitude QT = 0.473 (5) Å. Inter­molecular C—H⋯N and C—H⋯O inter­actions help to establish the packing. text/html Dimethyl[(E)-(2-nitromethylidene-1,3-dithiolan-4-yl)methyl]amine text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1749 med@iucr.org 1749 1600-5368 1-Methyl-3,3-bis­(phenyl­sulfan­yl)piperidin-2-one http://scripts.iucr.org/cgi-bin/paper?hg5220 The piperidone ring in the title compound, C18H19NOS2, is in a distorted half-chair conformation, distorted towards a twisted boat, with the central methyl­ene C atom of the propyl backbone lying 0.606 (2) Å out of the plane defined by the other five atoms (r.m.s. deviation = 0.1197 Å). One of the S-bound phenyl rings is almost perpendicular to the least-squares plane through the piperidone ring, whereas the other is splayed [dihedral angles = 75.97 (6) and 44.21 (7)°, respectively]. The most prominent feature of the crystal packing is the formation of helical supra­molecular chains along the b axis sustained by C—H⋯O inter­actions. The chains are consolidated into a three-dimensional architecture via C—H⋯π inter­actions whereby one S-bound phenyl ring accepts two C—H⋯π contacts. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Caracelli, I. Olivato, P.R. Cerqueira Jr, C.R. Santos, J.M.M. Ng, S.W. Tiekink, E.R.T. 2012-06-01 doi:10.1107/S1600536812021277 International Union of Crystallography en The piperidone ring in the title compound, C18H19NOS2, is in a distorted half-chair conformation, distorted towards a twisted boat, with the central methyl­ene C atom of the propyl backbone lying 0.606 (2) Å out of the plane defined by the other five atoms (r.m.s. deviation = 0.1197 Å). One of the S-bound phenyl rings is almost perpendicular to the least-squares plane through the piperidone ring, whereas the other is splayed [dihedral angles = 75.97 (6) and 44.21 (7)°, respectively]. The most prominent feature of the crystal packing is the formation of helical supra­molecular chains along the b axis sustained by C—H⋯O inter­actions. The chains are consolidated into a three-dimensional architecture via C—H⋯π inter­actions whereby one S-bound phenyl ring accepts two C—H⋯π contacts. text/html 1-Methyl-3,3-bis­(phenyl­sulfan­yl)piperidin-2-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1793 med@iucr.org 1794 1600-5368 3-Benzyl-7-(2,4-dichloro­phen­yl)-4H-1,3,4-thia­diazolo[2,3-c][1,2,4]triazin-4-one http://scripts.iucr.org/cgi-bin/paper?is5127 In the title compound, C17H10Cl2N4OS, the phenyl ring and the H atoms attached to the adjacent C atom are disordered over two positions, with refined site occupancies of 0.509 (8) and 0.491 (8). The planar 4H-1,3,4-thia­diazolo[2,3-c][1,2,4]triazine ring system [maximum deviation = 0.048 (3) Å] forms dihedral angles of 76.9 (5), 74.9 (5) and 9.88 (12)°, respectively, with the major and minor parts of the disordered phenyl ring and with the dichloro-substituted benzene ring. In the crystal, pairs of C—H⋯O hydrogen bonds link the mol­ecules, forming inversion dimers with an R22(18) graph-set motif. A short S⋯N contact of 2.801 (3) Å is observed between the dimers. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Fun, H.-K. Arshad, S. Sarojini, B.K. Imran, U.A. Krishna, B.G. 2012-06-01 doi:10.1107/S1600536812021253 International Union of Crystallography en In the title compound, C17H10Cl2N4OS, the phenyl ring and the H atoms attached to the adjacent C atom are disordered over two positions, with refined site occupancies of 0.509 (8) and 0.491 (8). The planar 4H-1,3,4-thia­diazolo[2,3-c][1,2,4]triazine ring system [maximum deviation = 0.048 (3) Å] forms dihedral angles of 76.9 (5), 74.9 (5) and 9.88 (12)°, respectively, with the major and minor parts of the disordered phenyl ring and with the dichloro-substituted benzene ring. In the crystal, pairs of C—H⋯O hydrogen bonds link the mol­ecules, forming inversion dimers with an R22(18) graph-set motif. A short S⋯N contact of 2.801 (3) Å is observed between the dimers. text/html 3-Benzyl-7-(2,4-dichloro­phen­yl)-4H-1,3,4-thia­diazolo[2,3-c][1,2,4]triazin-4-one text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1736 med@iucr.org 1737 1600-5368 2,2-Dibromo-N-(4-fluoro­phen­yl)acetamide http://scripts.iucr.org/cgi-bin/paper?pv2533 In the crystal structure of the title compound, C8H6Br2FNO, C—H⋯O and N—H⋯O hydrogen bonding results in six-membered rings and links the mol­ecules into chains running parallel to the c axis. The dihedral angle between the fluoro­phenyl ring and the acetamide group is 29.5 (5)°. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Qian, X. Fang, Z. Bao, S. Guo, K. Wei, P. 2012-06-01 doi:10.1107/S1600536812021174 International Union of Crystallography en In the crystal structure of the title compound, C8H6Br2FNO, C—H⋯O and N—H⋯O hydrogen bonding results in six-membered rings and links the mol­ecules into chains running parallel to the c axis. The dihedral angle between the fluoro­phenyl ring and the acetamide group is 29.5 (5)°. text/html 2,2-Dibromo-N-(4-fluoro­phen­yl)acetamide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1824 med@iucr.org 1824 1600-5368 3-(Adamantan-1-yl)-1-[(4-benzyl­piperazin-1-yl)meth­yl]-4-[(E)-(2-hy­droxy­benzyl­idene)amino]-1H-1,2,4-triazole-5(4H)-thione http://scripts.iucr.org/cgi-bin/paper?qm2068 In the title compound, C31H38N6OS, the conformation about the N=C [1.285 (2) Å] imine bond is E. The piperazine ring has a chair conformation and occupies a position almost perpendicular to the plane through the triazole ring; the benzene ring forms a dihedral angle of 31.95 (10)° with the triazole ring. Overall, the mol­ecule has the shape of a flattened bowl. The hy­droxy group is disordered over two positions. The major component has a site-occupancy factor of 0.762 (3) and forms an intra­molecular O—H⋯N(imine) bond to close an S(6) loop. The minor component of the disordered hy­droxy group forms an O—H⋯N(piperazine) hydrogen bond. These, along with C—H⋯S and C—H⋯N inter­actions, link mol­ecules into a three-dimensional architecture. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 El-Emam, A.A. Al-Omar, M.A. Al-Tamimi, A.-M.S. Ng, S.W. Tiekink, E.R.T. 2012-06-01 doi:10.1107/S1600536812021204 International Union of Crystallography en In the title compound, C31H38N6OS, the conformation about the N=C [1.285 (2) Å] imine bond is E. The piperazine ring has a chair conformation and occupies a position almost perpendicular to the plane through the triazole ring; the benzene ring forms a dihedral angle of 31.95 (10)° with the triazole ring. Overall, the mol­ecule has the shape of a flattened bowl. The hy­droxy group is disordered over two positions. The major component has a site-occupancy factor of 0.762 (3) and forms an intra­molecular O—H⋯N(imine) bond to close an S(6) loop. The minor component of the disordered hy­droxy group forms an O—H⋯N(piperazine) hydrogen bond. These, along with C—H⋯S and C—H⋯N inter­actions, link mol­ecules into a three-dimensional architecture. text/html 3-(Adamantan-1-yl)-1-[(4-benzyl­piperazin-1-yl)meth­yl]-4-[(E)-(2-hy­droxy­benzyl­idene)amino]-1H-1,2,4-triazole-5(4H)-thione text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1766 med@iucr.org 1767 1600-5368 3-Nitro-N-[(pyrrolidin-1-yl)carbothioyl]benzamide http://scripts.iucr.org/cgi-bin/paper?rz2750 In the mol­ecule of the title compound, C12H13N3O3S, the pyrrolidine ring adopts a half-chair conformation and the dihedral angle formed by the nitro group with the benzene ring is 15.18 (18)°. In the crystal, mol­ecules are linked by N—H⋯S and C—H⋯O inter­molecular hydrogen bonds into chains parallel to the c axis. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Zulkifli, N. Yusoff, S.F.M. Yamin, B.M. 2012-06-01 doi:10.1107/S1600536812021319 International Union of Crystallography en In the mol­ecule of the title compound, C12H13N3O3S, the pyrrolidine ring adopts a half-chair conformation and the dihedral angle formed by the nitro group with the benzene ring is 15.18 (18)°. In the crystal, mol­ecules are linked by N—H⋯S and C—H⋯O inter­molecular hydrogen bonds into chains parallel to the c axis. text/html 3-Nitro-N-[(pyrrolidin-1-yl)carbothioyl]benzamide text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1785 med@iucr.org 1785 1600-5368 2-Azido-1-(4-nitro­phen­yl)ethanone http://scripts.iucr.org/cgi-bin/paper?rz2752 In the title compound, C8H6N4O3, the ketone [C—C(=O)—C] and nitro groups are tilted with respect to the benzene ring by 18.92 (6) and 24.11 (15)°, respectively. In the crystal, mol­ecules are linked into inter­woven chains running parallel to the [100] direction by C—H⋯N hydrogen bonds and weak π–π stacking inter­actions, with centroid–centroid separations of 3.897 (3) Å. http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 Yousuf, S. Arshad, M. Butt, H.M. Saeed, S. Basha, F.Z. 2012-06-01 doi:10.1107/S1600536812021241 International Union of Crystallography en In the title compound, C8H6N4O3, the ketone [C—C(=O)—C] and nitro groups are tilted with respect to the benzene ring by 18.92 (6) and 24.11 (15)°, respectively. In the crystal, mol­ecules are linked into inter­woven chains running parallel to the [100] direction by C—H⋯N hydrogen bonds and weak π–π stacking inter­actions, with centroid–centroid separations of 3.897 (3) Å. text/html 2-Azido-1-(4-nitro­phen­yl)ethanone text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1952 med@iucr.org 1952 1600-5368 2-[(Cyclo­hex-3-en-1-ylmeth­oxy)meth­yl]-6-phenyl-1,2,4-triazine-3,5(2H,4H)-dione http://scripts.iucr.org/cgi-bin/paper?su2425 In the title 1,2,4-triazine derivative, C17H19N3O3, the heterocyclic ring is planar (r.m.s. deviation = 0.040 Å) and effectively coplanar with the adjacent phenyl ring [dihedral angle = 4.5 (2)°] but almost perpendicular to the (cyclo­hex-3-en-1-ylmeth­oxy)methyl residue [N—N—C—O torsion angle = 71.6 (5)°], so that the mol­ecule has an `L' shape. Supra­molecular chains along [001] are formed in the crystal via N—H⋯O hydrogen bonds where the acceptor O atom is the ether O atom. The adjacent carbonyl O atom forms a complementary C—H⋯O contact resulting in the formation of a seven-membered {⋯HNCO⋯HCO} heterosynthon; the second carbonyl O atom forms an intra­molecular C—H⋯O contact. Chains are connected into a supra­molecular layer in the ac plane by π–π inter­actions [ring centroid–centroid distance = 3.488 (3) Å]. The central atom in the –CH2CH2C(H)= residue of the cyclo­hexene ring is disordered over two sites, with the major component having a site-occupancy factor of 0.51 (2). http://creativecommons.org/licenses/by/2.0/uk urn:issn:1600-5368 El-Brollosy, N.R. Attia, M.I. El-Emam, A.A. Ng, S.W. Tiekink, E.R.T. 2012-06-01 doi:10.1107/S1600536812021198 International Union of Crystallography en In the title 1,2,4-triazine derivative, C17H19N3O3, the heterocyclic ring is planar (r.m.s. deviation = 0.040 Å) and effectively coplanar with the adjacent phenyl ring [dihedral angle = 4.5 (2)°] but almost perpendicular to the (cyclo­hex-3-en-1-ylmeth­oxy)methyl residue [N—N—C—O torsion angle = 71.6 (5)°], so that the mol­ecule has an `L' shape. Supra­molecular chains along [001] are formed in the crystal via N—H⋯O hydrogen bonds where the acceptor O atom is the ether O atom. The adjacent carbonyl O atom forms a complementary C—H⋯O contact resulting in the formation of a seven-membered {⋯HNCO⋯HCO} heterosynthon; the second carbonyl O atom forms an intra­molecular C—H⋯O contact. Chains are connected into a supra­molecular layer in the ac plane by π–π inter­actions [ring centroid–centroid distance = 3.488 (3) Å]. The central atom in the –CH2CH2C(H)= residue of the cyclo­hexene ring is disordered over two sites, with the major component having a site-occupancy factor of 0.51 (2). text/html 2-[(Cyclo­hex-3-en-1-ylmeth­oxy)meth­yl]-6-phenyl-1,2,4-triazine-3,5(2H,4H)-dione text 6 68 2012-06-01 Acta Crystallographica Section E: Structure Reports Online http://creativecommons.org/licenses/by/2.0/uk 1600-5368 organic compounds 1776 med@iucr.org 1777 1600-5368 1-{[3-(2-Chloro-3,3,3-trifluoro­prop-1-en­yl)-2,2-dimethyl­cyclo­propan-1-yl]carbon­yl}-3-(methyl­sulfon­yl)imidazolidin-2-one http://scripts.iucr.org/cgi-bin/paper?wn2475