http://journals.iucr.org/e/issues/2013/06/00/isscontsbdy.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 2013-05-24 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 Acta Crystallographica Section E: Structure Reports Online, Volume 69, Part 6, 2013 text monthly 1 2002-01-01T00:00+00:00 6 69 2013-05-24 Acta Crystallographica Section E: Structure Reports Online i33 urn:issn:1600-5368 med@iucr.org May 2013 2013-05-24 http://journals.iucr.org/logos/rss10e.gif http://journals.iucr.org/e/issues/2013/06/00/isscontsbdy.html Still image http://scripts.iucr.org/cgi-bin/paper?jj2165 In the title salt, [Hg(NCS)(CH4N2S)3]Cl, the Hg2+ ion is coordinated in a severely distorted tetrahedral manner by three thiourea groups and one thiocyanate anion through their S atoms. The S—Hg—S angles vary widely from 87.39 (5) to 128.02 (4)°. Weak intramolecular N—H...S hydrogen bonds are observed, which form S(6) ring motifs. In the crystal, the ions are linked by N—H...N and weak N—H...Cl interactions, generating a three-dimensional network. urn:issn:1600-5368 Shihabuddeen Syed, A. Rajarajan, K. NizamMohideen, M. 2013-05-04 doi:10.1107/S1600536813011847 International Union of Crystallography In the title salt, [Hg(NCS)(CH4N2S)3]Cl, the Hg2+ ion is coordinated in a severely distorted tetrahedral manner by three thiourea groups and one thiocyanate anion through their S atoms. The S—Hg—S angles vary widely from 87.39 (5) to 128.02 (4)°. Weak intramolecular N—H...S hydrogen bonds are observed, which form S(6) ring motifs. In the crystal, the ions are linked by N—H...N and weak N—H...Cl interactions, generating a three-dimensional network. EN In the title salt, [Hg(NCS)(CH4N2S)3]Cl, the Hg2+ ion is coordinated in a severely distorted tetrahedral manner by three thiourea groups and one thiocyanate anion through their S atoms. The S—Hg—S angles vary widely from 87.39 (5) to 128.02 (4)°. Weak intramolecular N—H...S hydrogen bonds are observed, which form S(6) ring motifs. In the crystal, the ions are linked by N—H...N and weak N—H...Cl interactions, generating a three-dimensional network. text/html (Thiocyanato-κS)tris(thiourea-κS)mercury(II) chloride text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online inorganic compounds i33 i33 http://scripts.iucr.org/cgi-bin/paper?wm2731 Polycrystalline trisodium vanadium(III) nitridotriphosphate, Na3V(PO3)3N, was prepared by thermal nitridation of a mixture of NaPO3 and V2O5. The title compound is isotypic with Na3Al(PO3)3N. In the crystal, the P-atom and the three O-atom sites are on general positions, whereas the Na-, V- and N-atom sites are located on threefold rotation axes. The P atom is coordinated by three O atoms and one N atom in form of a slightly distorted tetrahedron. Three PO3N tetrahedra build up a nitridotriphosphate group, (PO3)3N, by sharing a common N atom. The V atom is coordinated by six O atoms in form of a slightly distorted octahedron. The Na+ ions occupy three crystallographically distinct sites. One Na+ ion is situated in an irregular polyhedral coordination environment composed of six O atoms and one N atom, while the other two Na+ cations are surrounded by six and nine O atoms, respectively. urn:issn:1600-5368 Kim, M. Kim, S.-J. 2013-05-11 doi:10.1107/S1600536813012427 International Union of Crystallography Polycrystalline trisodium vanadium(III) nitridotriphosphate, Na3V(PO3)3N, was prepared by thermal nitridation of a mixture of NaPO3 and V2O5. The title compound is isotypic with Na3Al(PO3)3N. In the crystal, the P-atom and the three O-atom sites are on general positions, whereas the Na-, V- and N-atom sites are located on threefold rotation axes. The P atom is coordinated by three O atoms and one N atom in form of a slightly distorted tetrahedron. Three PO3N tetrahedra build up a nitridotriphosphate group, (PO3)3N, by sharing a common N atom. The V atom is coordinated by six O atoms in form of a slightly distorted octahedron. The Na+ ions occupy three crystallographically distinct sites. One Na+ ion is situated in an irregular polyhedral coordination environment composed of six O atoms and one N atom, while the other two Na+ cations are surrounded by six and nine O atoms, respectively. EN Polycrystalline trisodium vanadium(III) nitridotriphosphate, Na3V(PO3)3N, was prepared by thermal nitridation of a mixture of NaPO3 and V2O5. The title compound is isotypic with Na3Al(PO3)3N. In the crystal, the P-atom and the three O-atom sites are on general positions, whereas the Na-, V- and N-atom sites are located on threefold rotation axes. The P atom is coordinated by three O atoms and one N atom in form of a slightly distorted tetrahedron. Three PO3N tetrahedra build up a nitridotriphosphate group, (PO3)3N, by sharing a common N atom. The V atom is coordinated by six O atoms in form of a slightly distorted octahedron. The Na+ ions occupy three crystallographically distinct sites. One Na+ ion is situated in an irregular polyhedral coordination environment composed of six O atoms and one N atom, while the other two Na+ cations are surrounded by six and nine O atoms, respectively. text/html Synchrotron powder study of Na3V(PO3)3N text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online inorganic compounds i34 i34 http://scripts.iucr.org/cgi-bin/paper?im2427 The title complex, [CoNa(CO5P)(H2O)5]n, was obtained by reacting sodium phosphonoformate with cobalt nitrate. The complex contains cobalt(II) and sodium ions, which are bridged by the O atoms of two aqua ligands. The CoII ion is octahedrally coordinated by three phosphonoformato ligands (one bi- and the other monodentate) and by two O atoms from the bridging aqua ligands. The sodium cation is hexacoordinated by six O atoms from four bridging and two terminal aqua ligands. The complex molecules are linked to give a three-dimensional structure by phosphonoformate ligands bridging CoII atoms and water molecules establishing cobalt–sodium bridges. O—H...O hydrogen bonding between the aqua ligands and all O atoms of the phosphonoformato ligand and neighbouring aqua ligands help to consolidate the packing. urn:issn:1600-5368 Luo, X.-J. Zhang, X.-Q. 2013-05-18 doi:10.1107/S1600536813012853 International Union of Crystallography The title complex, [CoNa(CO5P)(H2O)5]n, was obtained by reacting sodium phosphonoformate with cobalt nitrate. The complex contains cobalt(II) and sodium ions, which are bridged by the O atoms of two aqua ligands. The CoII ion is octahedrally coordinated by three phosphonoformato ligands (one bi- and the other monodentate) and by two O atoms from the bridging aqua ligands. The sodium cation is hexacoordinated by six O atoms from four bridging and two terminal aqua ligands. The complex molecules are linked to give a three-dimensional structure by phosphonoformate ligands bridging CoII atoms and water molecules establishing cobalt–sodium bridges. O—H...O hydrogen bonding between the aqua ligands and all O atoms of the phosphonoformato ligand and neighbouring aqua ligands help to consolidate the packing. EN The title complex, [CoNa(CO5P)(H2O)5]n, was obtained by reacting sodium phosphonoformate with cobalt nitrate. The complex contains cobalt(II) and sodium ions, which are bridged by the O atoms of two aqua ligands. The CoII ion is octahedrally coordinated by three phosphonoformato ligands (one bi- and the other monodentate) and by two O atoms from the bridging aqua ligands. The sodium cation is hexacoordinated by six O atoms from four bridging and two terminal aqua ligands. The complex molecules are linked to give a three-dimensional structure by phosphonoformate ligands bridging CoII atoms and water molecules establishing cobalt–sodium bridges. O—H...O hydrogen bonding between the aqua ligands and all O atoms of the phosphonoformato ligand and neighbouring aqua ligands help to consolidate the packing. text/html Poly[tri-μ-aqua-diaqua-μ-phosphonoformato-cobalt(II)sodium] text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online inorganic compounds i35 i35 http://scripts.iucr.org/cgi-bin/paper?wm2737 Single crystals of decalanthanum(III) dodecaoxotellurate(IV), La10Te12O39, were obtained by reacting La2O3 and TeO2 in a CsCl flux. Its crystal structure can be viewed as a three-dimensional network of corner- and edge-sharing LaO8 polyhedra with TeIV atoms filling the interstitial sites. The TeIV atoms with their 5s2 electron lone pairs distort the LaO8 polyhedra through variable Te—O bonds. Among the six unique Te sites, four of them define empty channels extending parallel to the a axis. The formation of these channels is a result of the stereochemically active electron lone pairs on the TeIV atoms. The atomic arrangement of the Te—O units can be understood on the basis of the valence shell electron pair repulsion (VSEPR) model. A certain degree of disorder is observed in the crystal structure. As a result, one of the five different La sites is split into two positions with an occupancy ratio of 0.875 (2):0.125 (2). Also, one of the oxygen sites is split into two positions in a 0.559 (13):0.441 (13) ratio, and one O site is half-occupied. Such disorder was observed in all measured La10Te12O39 crystals. urn:issn:1600-5368 Wang, P.L. Mozharivskyj, Y. 2013-05-18 doi:10.1107/S1600536813012191 International Union of Crystallography Single crystals of decalanthanum(III) dodecaoxotellurate(IV), La10Te12O39, were obtained by reacting La2O3 and TeO2 in a CsCl flux. Its crystal structure can be viewed as a three-dimensional network of corner- and edge-sharing LaO8 polyhedra with TeIV atoms filling the interstitial sites. The TeIV atoms with their 5s2 electron lone pairs distort the LaO8 polyhedra through variable Te—O bonds. Among the six unique Te sites, four of them define empty channels extending parallel to the a axis. The formation of these channels is a result of the stereochemically active electron lone pairs on the TeIV atoms. The atomic arrangement of the Te—O units can be understood on the basis of the valence shell electron pair repulsion (VSEPR) model. A certain degree of disorder is observed in the crystal structure. As a result, one of the five different La sites is split into two positions with an occupancy ratio of 0.875 (2):0.125 (2). Also, one of the oxygen sites is split into two positions in a 0.559 (13):0.441 (13) ratio, and one O site is half-occupied. Such disorder was observed in all measured La10Te12O39 crystals. EN Single crystals of decalanthanum(III) dodecaoxotellurate(IV), La10Te12O39, were obtained by reacting La2O3 and TeO2 in a CsCl flux. Its crystal structure can be viewed as a three-dimensional network of corner- and edge-sharing LaO8 polyhedra with TeIV atoms filling the interstitial sites. The TeIV atoms with their 5s2 electron lone pairs distort the LaO8 polyhedra through variable Te—O bonds. Among the six unique Te sites, four of them define empty channels extending parallel to the a axis. The formation of these channels is a result of the stereochemically active electron lone pairs on the TeIV atoms. The atomic arrangement of the Te—O units can be understood on the basis of the valence shell electron pair repulsion (VSEPR) model. A certain degree of disorder is observed in the crystal structure. As a result, one of the five different La sites is split into two positions with an occupancy ratio of 0.875 (2):0.125 (2). Also, one of the oxygen sites is split into two positions in a 0.559 (13):0.441 (13) ratio, and one O site is half-occupied. Such disorder was observed in all measured La10Te12O39 crystals. text/html The low-symmetry lanthanum(III) oxotellurate(IV), La10Te12O39 text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online inorganic compounds i36 i36 http://scripts.iucr.org/cgi-bin/paper?vn2070 A new compound with a non-centrosymmetric structure, potassium tetrakis[dioxomolybdenum(IV)] arsenate trioxide, K(MoO2)4O3(AsO4), has been synthesized by a solid-state reaction. The [(MoO2)4O3(AsO4)]+ three-dimensional framework consists of single arsenate AsO4 tetrahedra, MoO6 octahedra, MoO5 bipyramids and bioctahedral units of edge-sharing Mo2O10 octahedra. The [Mo2O8]∞ octahedral chains running along the a-axis direction are connected through their corners to the AsO4 tetrahedra, MoO6 octahedra and MoO5 bipyramids, so as to form large tunnels propagating along the a axis in which the K+ cations are located. This structure is compared with compounds containing M2O10 (M = Mo, V, Fe) dimers and with those containing M2O8 (M = V) chains. urn:issn:1600-5368 Jouini, R. Zid, M.F. Driss, A. 2013-05-25 doi:10.1107/S1600536813013664 International Union of Crystallography A new compound with a non-centrosymmetric structure, potassium tetrakis[dioxomolybdenum(IV)] arsenate trioxide, K(MoO2)4O3(AsO4), has been synthesized by a solid-state reaction. The [(MoO2)4O3(AsO4)]+ three-dimensional framework consists of single arsenate AsO4 tetrahedra, MoO6 octahedra, MoO5 bipyramids and bioctahedral units of edge-sharing Mo2O10 octahedra. The [Mo2O8]∞ octahedral chains running along the a-axis direction are connected through their corners to the AsO4 tetrahedra, MoO6 octahedra and MoO5 bipyramids, so as to form large tunnels propagating along the a axis in which the K+ cations are located. This structure is compared with compounds containing M2O10 (M = Mo, V, Fe) dimers and with those containing M2O8 (M = V) chains. EN A new compound with a non-centrosymmetric structure, potassium tetrakis[dioxomolybdenum(IV)] arsenate trioxide, K(MoO2)4O3(AsO4), has been synthesized by a solid-state reaction. The [(MoO2)4O3(AsO4)]+ three-dimensional framework consists of single arsenate AsO4 tetrahedra, MoO6 octahedra, MoO5 bipyramids and bioctahedral units of edge-sharing Mo2O10 octahedra. The [Mo2O8]∞ octahedral chains running along the a-axis direction are connected through their corners to the AsO4 tetrahedra, MoO6 octahedra and MoO5 bipyramids, so as to form large tunnels propagating along the a axis in which the K+ cations are located. This structure is compared with compounds containing M2O10 (M = Mo, V, Fe) dimers and with those containing M2O8 (M = V) chains. text/html K(MoO2)4O3(AsO4) text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online inorganic compounds i37 i37 http://scripts.iucr.org/cgi-bin/paper?ru2051 The crystal structure of trisodium potassium dodecamolybdenum tetradecasulfide, Na2.9 (2)KMo12S14, consists of Mo12S14S6 cluster units interconnected through interunit Mo—S bonds and delimiting channels in which the Na+ cations are disordered. The cluster units are centered at Wyckoff positions 2d and have point-group symmetry 3.2. The K atom lies on sites with 3.2 symmetry (Wyckoff site 2c) between two consecutive Mo12S14S6 units. One of the three independent S atoms and one Na atom lie on sites with 3.. symmetry (Wyckoff sites 4e and 4f). The other Na atom occupies a 2b position with -3.. symmetry. The crystal studied was a merohedral twin with refined components of 0.4951 (13) and 0.5049 (13). urn:issn:1600-5368 Gougeon, P. Gall, P. Salloum, D. 2013-05-25 doi:10.1107/S1600536813013603 International Union of Crystallography The crystal structure of trisodium potassium dodecamolybdenum tetradecasulfide, Na2.9 (2)KMo12S14, consists of Mo12S14S6 cluster units interconnected through interunit Mo—S bonds and delimiting channels in which the Na+ cations are disordered. The cluster units are centered at Wyckoff positions 2d and have point-group symmetry 3.2. The K atom lies on sites with 3.2 symmetry (Wyckoff site 2c) between two consecutive Mo12S14S6 units. One of the three independent S atoms and one Na atom lie on sites with 3.. symmetry (Wyckoff sites 4e and 4f). The other Na atom occupies a 2b position with -3.. symmetry. The crystal studied was a merohedral twin with refined components of 0.4951 (13) and 0.5049 (13). EN The crystal structure of trisodium potassium dodecamolybdenum tetradecasulfide, Na2.9 (2)KMo12S14, consists of Mo12S14S6 cluster units interconnected through interunit Mo—S bonds and delimiting channels in which the Na+ cations are disordered. The cluster units are centered at Wyckoff positions 2d and have point-group symmetry 3.2. The K atom lies on sites with 3.2 symmetry (Wyckoff site 2c) between two consecutive Mo12S14S6 units. One of the three independent S atoms and one Na atom lie on sites with 3.. symmetry (Wyckoff sites 4e and 4f). The other Na atom occupies a 2b position with -3.. symmetry. The crystal studied was a merohedral twin with refined components of 0.4951 (13) and 0.5049 (13). text/html Na2.9KMo12S14: a novel quaternary reduced molybdenum sulfide containing Mo12 clusters with a channel structure text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online inorganic compounds i38 i38 http://scripts.iucr.org/cgi-bin/paper?xu5698 In the title compound, (C5H6N)[Fe(NCS)4(C5H5N)2], the FeIII ion is coordinated by four thiocyanate N atoms and two pyridine N atoms in a trans arrangement, forming an FeN6 polyhedron with a slightly distorted octahedral geometry. Charge balance is achieved by one pyridinium cation bound to the complex anion via N—H...S hydrogen bonding. The asymmetric unit consists of one FeIII cation, four thiocyanate anions, two coordinated pyridine molecules and one pyridinium cation. The structure exhibits π–π interactions between pyridine rings [centroid–centroid distances = 3.7267 (2), 3.7811 (2) and 3.8924 (2) Å]. The N atom and a neighboring C atom of the pyridinium cation are statistically disordered with an occupancy ratio of 0.58 (2):0.42 (2). urn:issn:1600-5368 Shylin, S.I. Gural'skiy, I.A. Haukka, M. Kapshuk, A.A. Prisyazhnaya, E.V. 2013-05-04 doi:10.1107/S1600536813011628 International Union of Crystallography In the title compound, (C5H6N)[Fe(NCS)4(C5H5N)2], the FeIII ion is coordinated by four thiocyanate N atoms and two pyridine N atoms in a trans arrangement, forming an FeN6 polyhedron with a slightly distorted octahedral geometry. Charge balance is achieved by one pyridinium cation bound to the complex anion via N—H...S hydrogen bonding. The asymmetric unit consists of one FeIII cation, four thiocyanate anions, two coordinated pyridine molecules and one pyridinium cation. The structure exhibits π–π interactions between pyridine rings [centroid–centroid distances = 3.7267 (2), 3.7811 (2) and 3.8924 (2) Å]. The N atom and a neighboring C atom of the pyridinium cation are statistically disordered with an occupancy ratio of 0.58 (2):0.42 (2). EN In the title compound, (C5H6N)[Fe(NCS)4(C5H5N)2], the FeIII ion is coordinated by four thiocyanate N atoms and two pyridine N atoms in a trans arrangement, forming an FeN6 polyhedron with a slightly distorted octahedral geometry. Charge balance is achieved by one pyridinium cation bound to the complex anion via N—H...S hydrogen bonding. The asymmetric unit consists of one FeIII cation, four thiocyanate anions, two coordinated pyridine molecules and one pyridinium cation. The structure exhibits π–π interactions between pyridine rings [centroid–centroid distances = 3.7267 (2), 3.7811 (2) and 3.8924 (2) Å]. The N atom and a neighboring C atom of the pyridinium cation are statistically disordered with an occupancy ratio of 0.58 (2):0.42 (2). text/html Pyridinium bis(pyridine-κN)tetrakis(thiocyanato-κN)ferrate(III) text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m298 m299 http://scripts.iucr.org/cgi-bin/paper?su2593 The asymmetric unit of the title hydrated complex salt, (C18H14N5)2[Pt(CN)4]·4H2O, consists of one 2-[2,5-bis(pyridin-2-yl)-1H-imidazol-4-yl]pyridinium cation, half a tetracyanidoplatinate(II) dianion, which is located about a crystallographic inversion center, and two water molecules of crystallization. The PtII atom has a square-planar coordination environment, with Pt—CCN distances of 1.992 (4) and 2.000 (4) Å. In the cation, there is an N—H...N hydrogen bond linking adjacent pyridinium and pyridine rings in positions 4 and 5. Despite this, the organic component is non-planar, as shown by the dihedral angles of 10.3 (2), 6.60 (19) and 15.66 (18)° between the planes of the central imidazole ring and the pyridine/pyridinium substituents in the 2-, 4- and 5-positions. In the crystal, cations and anions are linked via O—H...O, O—H...N and N—H...O hydrogen bonds, forming a three-dimensional network. Additional π–π, C—H...O and C—H...N contacts provide stabilization to the crystal lattice. urn:issn:1600-5368 Gámez-Heredia, R. Navarro, R.E. Höpfl, H. Cruz-Enriquez, A. Campos-Gaxiola, J.J. 2013-05-04 doi:10.1107/S1600536813011665 International Union of Crystallography The asymmetric unit of the title hydrated complex salt, (C18H14N5)2[Pt(CN)4]·4H2O, consists of one 2-[2,5-bis(pyridin-2-yl)-1H-imidazol-4-yl]pyridinium cation, half a tetracyanidoplatinate(II) dianion, which is located about a crystallographic inversion center, and two water molecules of crystallization. The PtII atom has a square-planar coordination environment, with Pt—CCN distances of 1.992 (4) and 2.000 (4) Å. In the cation, there is an N—H...N hydrogen bond linking adjacent pyridinium and pyridine rings in positions 4 and 5. Despite this, the organic component is non-planar, as shown by the dihedral angles of 10.3 (2), 6.60 (19) and 15.66 (18)° between the planes of the central imidazole ring and the pyridine/pyridinium substituents in the 2-, 4- and 5-positions. In the crystal, cations and anions are linked via O—H...O, O—H...N and N—H...O hydrogen bonds, forming a three-dimensional network. Additional π–π, C—H...O and C—H...N contacts provide stabilization to the crystal lattice. EN The asymmetric unit of the title hydrated complex salt, (C18H14N5)2[Pt(CN)4]·4H2O, consists of one 2-[2,5-bis(pyridin-2-yl)-1H-imidazol-4-yl]pyridinium cation, half a tetracyanidoplatinate(II) dianion, which is located about a crystallographic inversion center, and two water molecules of crystallization. The PtII atom has a square-planar coordination environment, with Pt—CCN distances of 1.992 (4) and 2.000 (4) Å. In the cation, there is an N—H...N hydrogen bond linking adjacent pyridinium and pyridine rings in positions 4 and 5. Despite this, the organic component is non-planar, as shown by the dihedral angles of 10.3 (2), 6.60 (19) and 15.66 (18)° between the planes of the central imidazole ring and the pyridine/pyridinium substituents in the 2-, 4- and 5-positions. In the crystal, cations and anions are linked via O—H...O, O—H...N and N—H...O hydrogen bonds, forming a three-dimensional network. Additional π–π, C—H...O and C—H...N contacts provide stabilization to the crystal lattice. text/html Bis{2-[2,5-bis(pyridin-2-yl)-1H-imidazol-4-yl]pyridinium} tetracyanidoplatinate(II) tetrahydrate text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m300 m301 http://scripts.iucr.org/cgi-bin/paper?wm2739 The structure of the title salt, (C5H6BrN2)[ZnCl3(C5H5BrN2)], consists of discrete 2-amino-5-bromopyridin-1-ium cations and distorted tetrahedral (2-amino-5-bromopyridine)trichloridozincate anions. In the crystal, the complex anions and cations are linked via N—H...Cl hydrogen bonds into layers parallel to (101). Short Br...Cl contacts of 3.4239 (11) and 3.4503 (12) Å are observed, as well as π–π stacking interactions between the pyridine and pyridinium rings, with alternating centroid-to-centroid distances of 3.653 (2) and 3.845 (2) Å. urn:issn:1600-5368 Fitriani Hansongnern, K. Leesakul, N. Pakawatchai, C. Saithong, S. 2013-05-04 doi:10.1107/S1600536813011884 International Union of Crystallography The structure of the title salt, (C5H6BrN2)[ZnCl3(C5H5BrN2)], consists of discrete 2-amino-5-bromopyridin-1-ium cations and distorted tetrahedral (2-amino-5-bromopyridine)trichloridozincate anions. In the crystal, the complex anions and cations are linked via N—H...Cl hydrogen bonds into layers parallel to (101). Short Br...Cl contacts of 3.4239 (11) and 3.4503 (12) Å are observed, as well as π–π stacking interactions between the pyridine and pyridinium rings, with alternating centroid-to-centroid distances of 3.653 (2) and 3.845 (2) Å. EN The structure of the title salt, (C5H6BrN2)[ZnCl3(C5H5BrN2)], consists of discrete 2-amino-5-bromopyridin-1-ium cations and distorted tetrahedral (2-amino-5-bromopyridine)trichloridozincate anions. In the crystal, the complex anions and cations are linked via N—H...Cl hydrogen bonds into layers parallel to (101). Short Br...Cl contacts of 3.4239 (11) and 3.4503 (12) Å are observed, as well as π–π stacking interactions between the pyridine and pyridinium rings, with alternating centroid-to-centroid distances of 3.653 (2) and 3.845 (2) Å. text/html 2-Amino-5-bromopyridin-1-ium (2-amino-5-bromopyridine-κN1)trichloridozincate text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m302 m302 http://scripts.iucr.org/cgi-bin/paper?lh5609 In the title compound {(C3H5N2)[Na(NO3)2]}n, the NaI ion is coordinated by eight O atoms from three bidentate nitrate anions and two O atoms from two monodentate nitrate anions, displaying a bicapped trigonal–prismatic geometry. The imidazolium cation is essentially planar (r.m.s. deviation for all non-H atoms = 0.0018 Å). In the crystal, the NaI ions are connected by bridging nitrate ligands, forming layers parallel to (010). The imidazolium cations are sandwiched between these layers. Weak C—H...O hydrogen bonds link the layers into a three-dimensional network. In addtion, π–π interactions between the imidazolium rings [centroid–centroid distance = 3.588 (3) Å] are observed. urn:issn:1600-5368 Trifa, C. Bouhali, A. Bouacida, S. Boudaren, C. Bataille, T. 2013-05-11 doi:10.1107/S1600536813011951 International Union of Crystallography In the title compound {(C3H5N2)[Na(NO3)2]}n, the NaI ion is coordinated by eight O atoms from three bidentate nitrate anions and two O atoms from two monodentate nitrate anions, displaying a bicapped trigonal–prismatic geometry. The imidazolium cation is essentially planar (r.m.s. deviation for all non-H atoms = 0.0018 Å). In the crystal, the NaI ions are connected by bridging nitrate ligands, forming layers parallel to (010). The imidazolium cations are sandwiched between these layers. Weak C—H...O hydrogen bonds link the layers into a three-dimensional network. In addtion, π–π interactions between the imidazolium rings [centroid–centroid distance = 3.588 (3) Å] are observed. EN In the title compound {(C3H5N2)[Na(NO3)2]}n, the NaI ion is coordinated by eight O atoms from three bidentate nitrate anions and two O atoms from two monodentate nitrate anions, displaying a bicapped trigonal–prismatic geometry. The imidazolium cation is essentially planar (r.m.s. deviation for all non-H atoms = 0.0018 Å). In the crystal, the NaI ions are connected by bridging nitrate ligands, forming layers parallel to (010). The imidazolium cations are sandwiched between these layers. Weak C—H...O hydrogen bonds link the layers into a three-dimensional network. In addtion, π–π interactions between the imidazolium rings [centroid–centroid distance = 3.588 (3) Å] are observed. text/html Poly[1H-imidazol-3-ium [di-μ-nitrato-sodium]] text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m303 m304 http://scripts.iucr.org/cgi-bin/paper?pk2476 In the title compound, {(C4H12N2)2[Li2(P6O18)]·4H2O}n, the phosphate ring anion, located around an inversion center, adopts a chair conformation. Adjacent P6O18 rings are linked via corner-sharing by LiO4 tetrahedra, generating anionic porous {[Li2(P6O18)]4−}n layers parallel to (101). The piperazine-1,4-diium cations occupy the pores and develop hydrogen bonds with the inorganic framework. An extensive network of N—H...O and O—H...O hydrogen-bonding interactions link the components into a three-dimensional network and additional stabilization is provided by weak C—H...O hydrogen bonds. urn:issn:1600-5368 Ameur, I. Abid, S. Al-Deyab, S.S. Rzaigui, M. 2013-05-11 doi:10.1107/S1600536813011756 International Union of Crystallography In the title compound, {(C4H12N2)2[Li2(P6O18)]·4H2O}n, the phosphate ring anion, located around an inversion center, adopts a chair conformation. Adjacent P6O18 rings are linked via corner-sharing by LiO4 tetrahedra, generating anionic porous {[Li2(P6O18)]4−}n layers parallel to (101). The piperazine-1,4-diium cations occupy the pores and develop hydrogen bonds with the inorganic framework. An extensive network of N—H...O and O—H...O hydrogen-bonding interactions link the components into a three-dimensional network and additional stabilization is provided by weak C—H...O hydrogen bonds. EN In the title compound, {(C4H12N2)2[Li2(P6O18)]·4H2O}n, the phosphate ring anion, located around an inversion center, adopts a chair conformation. Adjacent P6O18 rings are linked via corner-sharing by LiO4 tetrahedra, generating anionic porous {[Li2(P6O18)]4−}n layers parallel to (101). The piperazine-1,4-diium cations occupy the pores and develop hydrogen bonds with the inorganic framework. An extensive network of N—H...O and O—H...O hydrogen-bonding interactions link the components into a three-dimensional network and additional stabilization is provided by weak C—H...O hydrogen bonds. text/html Poly[bis(piperazine-1,4-diium) [(μ4-cyclo-hexaphosphato)dilithium] tetrahydrate] text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m305 m306 http://scripts.iucr.org/cgi-bin/paper?lh5608 The title compound, Na[Cu(en)2][Cu(CN)4], where en represents ethylenediamine, NH2CH2CH2NH2, crystallizes as a salt with two distinct cations, Na+ and [CuIIen2]2+, and discrete [CuI(CN)4]3− anions. The anion geometry is tetrahedral, with angles at the copper atom ranging from 105.0 (1) to 115.4 (1)°. The Cu—C distances are in the range 1.976 (3) to 1.993 (3) Å. The divalent copper atom is coordinated by four N atoms of the two bidentate en ligands in a slightly distorted square-planar geometry. In the crystal, each sodium ion interacts with cyanide N atoms of four different anions, with Na—N distances lying in the narrow range of 2.344 (3) to 2.367 (3) Å, and an approximately tetrahedral arrangement around the sodium ions. The interacting sodium ions and [CuI(CN)4]3− anions form a three-dimensional network with channels which contain the [Cu(en)2]2+ cations. One of the chelate rings in the cation shows partial disorder between two different conformations and the C atoms were refined with occupancies in the ratio 0.817 (15):0.183 (15). urn:issn:1600-5368 Corfield, P.W.R. Dobbs, R.K. Bell, B. 2013-05-11 doi:10.1107/S1600536813012075 International Union of Crystallography The title compound, Na[Cu(en)2][Cu(CN)4], where en represents ethylenediamine, NH2CH2CH2NH2, crystallizes as a salt with two distinct cations, Na+ and [CuIIen2]2+, and discrete [CuI(CN)4]3− anions. The anion geometry is tetrahedral, with angles at the copper atom ranging from 105.0 (1) to 115.4 (1)°. The Cu—C distances are in the range 1.976 (3) to 1.993 (3) Å. The divalent copper atom is coordinated by four N atoms of the two bidentate en ligands in a slightly distorted square-planar geometry. In the crystal, each sodium ion interacts with cyanide N atoms of four different anions, with Na—N distances lying in the narrow range of 2.344 (3) to 2.367 (3) Å, and an approximately tetrahedral arrangement around the sodium ions. The interacting sodium ions and [CuI(CN)4]3− anions form a three-dimensional network with channels which contain the [Cu(en)2]2+ cations. One of the chelate rings in the cation shows partial disorder between two different conformations and the C atoms were refined with occupancies in the ratio 0.817 (15):0.183 (15). EN The title compound, Na[Cu(en)2][Cu(CN)4], where en represents ethylenediamine, NH2CH2CH2NH2, crystallizes as a salt with two distinct cations, Na+ and [CuIIen2]2+, and discrete [CuI(CN)4]3− anions. The anion geometry is tetrahedral, with angles at the copper atom ranging from 105.0 (1) to 115.4 (1)°. The Cu—C distances are in the range 1.976 (3) to 1.993 (3) Å. The divalent copper atom is coordinated by four N atoms of the two bidentate en ligands in a slightly distorted square-planar geometry. In the crystal, each sodium ion interacts with cyanide N atoms of four different anions, with Na—N distances lying in the narrow range of 2.344 (3) to 2.367 (3) Å, and an approximately tetrahedral arrangement around the sodium ions. The interacting sodium ions and [CuI(CN)4]3− anions form a three-dimensional network with channels which contain the [Cu(en)2]2+ cations. One of the chelate rings in the cation shows partial disorder between two different conformations and the C atoms were refined with occupancies in the ratio 0.817 (15):0.183 (15). text/html Sodium bis(ethylenediamine)copper(II) tetracyanidocuprate(I) text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m307 m308 http://scripts.iucr.org/cgi-bin/paper?lh5610 In the title compound, [Ni(C5H4N3O2)2(H2O)2]·2H2O, the NiII ion lies on an inversion center and is coordinated in an slightly distorted octahedral environment by two N,O-chelating 3-aminopyrazine-2-carboxylate (APZC) ligands in the equatorial plane and two trans-axial aqua ligands. In the crystal, O—H...O, N—H...O and O—H...N hydrogen bonds involving the solvent water molecules, aqua and APZC ligands form layers parallel to (010). These layers are linked further via O—H...O, N—H...O and C—H...O hydrogen bonds involving the axial aqua ligands, amino groups and the carboxylate groups of the APZC ligands, forming a three-dimensional network. urn:issn:1600-5368 Bouchene, R. Khadri, A. Bouacida, S. Berrah, F. Merazig, H. 2013-05-11 doi:10.1107/S1600536813012208 International Union of Crystallography In the title compound, [Ni(C5H4N3O2)2(H2O)2]·2H2O, the NiII ion lies on an inversion center and is coordinated in an slightly distorted octahedral environment by two N,O-chelating 3-aminopyrazine-2-carboxylate (APZC) ligands in the equatorial plane and two trans-axial aqua ligands. In the crystal, O—H...O, N—H...O and O—H...N hydrogen bonds involving the solvent water molecules, aqua and APZC ligands form layers parallel to (010). These layers are linked further via O—H...O, N—H...O and C—H...O hydrogen bonds involving the axial aqua ligands, amino groups and the carboxylate groups of the APZC ligands, forming a three-dimensional network. EN In the title compound, [Ni(C5H4N3O2)2(H2O)2]·2H2O, the NiII ion lies on an inversion center and is coordinated in an slightly distorted octahedral environment by two N,O-chelating 3-aminopyrazine-2-carboxylate (APZC) ligands in the equatorial plane and two trans-axial aqua ligands. In the crystal, O—H...O, N—H...O and O—H...N hydrogen bonds involving the solvent water molecules, aqua and APZC ligands form layers parallel to (010). These layers are linked further via O—H...O, N—H...O and C—H...O hydrogen bonds involving the axial aqua ligands, amino groups and the carboxylate groups of the APZC ligands, forming a three-dimensional network. text/html Bis(3-aminopyrazine-2-carboxylato-κ2N1,O)diaquanickel(II) dihydrate text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m309 m310 http://scripts.iucr.org/cgi-bin/paper?nk2205 In the title compound, (C8H12N)3[SnBr6]Br, the anilinium N atom of one of the three unique cations exhibits flip-flop disorder with an 0.60:0.40 occupancy ratio. In the crystal, N—H...Br hydrogen bonds link the N,N-dimethylanilinium cations and both Br− anions and [SnBr6]2− dianions into a layered arrangement parallel to (001). urn:issn:1600-5368 Chouaib, H. Kamoun, S. Ayedi, H.F. 2013-05-11 doi:10.1107/S1600536813012403 International Union of Crystallography In the title compound, (C8H12N)3[SnBr6]Br, the anilinium N atom of one of the three unique cations exhibits flip-flop disorder with an 0.60:0.40 occupancy ratio. In the crystal, N—H...Br hydrogen bonds link the N,N-dimethylanilinium cations and both Br− anions and [SnBr6]2− dianions into a layered arrangement parallel to (001). EN In the title compound, (C8H12N)3[SnBr6]Br, the anilinium N atom of one of the three unique cations exhibits flip-flop disorder with an 0.60:0.40 occupancy ratio. In the crystal, N—H...Br hydrogen bonds link the N,N-dimethylanilinium cations and both Br− anions and [SnBr6]2− dianions into a layered arrangement parallel to (001). text/html Tris(N,N-dimethylanilinium) hexabromidostannate(IV) bromide text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m311 m311 http://scripts.iucr.org/cgi-bin/paper?hy2624 In the title ion-pair complex, (C12H14N2)[Cu(C4N2S2)2], the complex anion exhibits a highly twisted coordination environment around the tetracoordinated CuII atom. The dihedral angles between the 1,2-dicyanoethene-1,2-dithiolato ligands and between the two pyridine rings in the cation are 37.49 (3) and 29.18 (10)°, respectively. Weak C—H...N and C—H...S hydrogen bonds link the cations and anions into a three-dimensional network. urn:issn:1600-5368 Hu, B.-X. Zhou, C.-X. Liu, Y.-M. Chen, L.-Z. Wang, F.-M. 2013-05-11 doi:10.1107/S1600536813012439 International Union of Crystallography In the title ion-pair complex, (C12H14N2)[Cu(C4N2S2)2], the complex anion exhibits a highly twisted coordination environment around the tetracoordinated CuII atom. The dihedral angles between the 1,2-dicyanoethene-1,2-dithiolato ligands and between the two pyridine rings in the cation are 37.49 (3) and 29.18 (10)°, respectively. Weak C—H...N and C—H...S hydrogen bonds link the cations and anions into a three-dimensional network. EN In the title ion-pair complex, (C12H14N2)[Cu(C4N2S2)2], the complex anion exhibits a highly twisted coordination environment around the tetracoordinated CuII atom. The dihedral angles between the 1,2-dicyanoethene-1,2-dithiolato ligands and between the two pyridine rings in the cation are 37.49 (3) and 29.18 (10)°, respectively. Weak C—H...N and C—H...S hydrogen bonds link the cations and anions into a three-dimensional network. text/html 1,1′-(Ethane-1,2-diyl)dipyridinium bis(1,2-dicyanoethene-1,2-dithiolato-κ2S,S′)cuprate(II) text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m312 m312 http://scripts.iucr.org/cgi-bin/paper?su2595 In the title compound, [Sn(CH3)3(C7H7N2O2S)(H2O)], the SnIV atom has a distorted trigonal–bipyramidal coordination geometry, with one carboxylate O atom of the 2-(4-methylpyrimidine-2-sulfanyl)acetate ligand and the O atom of a water molecule in axial positions, and three methyl groups in equatorial positions. In the crystal, molecules are linked via O—H...O and O—H...N hydrogen bonds, forming double-stranded chains propagating along [010]. urn:issn:1600-5368 Gao, Z. Zhang, J. Hao, X. Wang, D. Zhang, T. 2013-05-15 doi:10.1107/S1600536813012622 International Union of Crystallography In the title compound, [Sn(CH3)3(C7H7N2O2S)(H2O)], the SnIV atom has a distorted trigonal–bipyramidal coordination geometry, with one carboxylate O atom of the 2-(4-methylpyrimidine-2-sulfanyl)acetate ligand and the O atom of a water molecule in axial positions, and three methyl groups in equatorial positions. In the crystal, molecules are linked via O—H...O and O—H...N hydrogen bonds, forming double-stranded chains propagating along [010]. EN In the title compound, [Sn(CH3)3(C7H7N2O2S)(H2O)], the SnIV atom has a distorted trigonal–bipyramidal coordination geometry, with one carboxylate O atom of the 2-(4-methylpyrimidine-2-sulfanyl)acetate ligand and the O atom of a water molecule in axial positions, and three methyl groups in equatorial positions. In the crystal, molecules are linked via O—H...O and O—H...N hydrogen bonds, forming double-stranded chains propagating along [010]. text/html Aquatrimethyl[2-(4-methylpyrimidin-2-ylsulfanyl)acetato-κO]tin(IV) text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m313 m313 http://scripts.iucr.org/cgi-bin/paper?is5261 In the binuclear title complex, [Cu2(ClO4)1.5(NO3)1.5(C18H16N6Se)(H2O)5]NO3·H2O, both CuII ions are hexacoordinated by O and N atoms, thus forming axially elongated CuO4N2 octahedra. The equatorial plane of each octahedron is formed by one chelating pyrazole–pyridine fragment of the organic ligand and two water molecules. The axial positions in one octahedron are occupied by a water molecule and a monodentately coordinated perchlorate anion, while those in the other are occupied by a nitrate anion and a disordered perchlorate/nitrate anion with equal site occupancy. The pyrazole–pyridine units of the organic selenide are trans-oriented to each other with a C—Se—C angle of 96.01 (14)°. In the crystal, uncoordinated nitrate anions and the coordinating water molecules are involved in O—H...O and N—H...O hydrogen bonds, forming a bridge between the pyrazole group and the coordinating water molecules. Further O—H...O hydrogen bonds between the complex molecules and a π–π stacking interaction with a centroid–centroid distance of 3.834 (4) Å are also observed. urn:issn:1600-5368 Seredyuk, M. Pavlenko, V.A. Znovjyak, K.O. Gumienna-Kontecka, E. Iskenderov, T.S. 2013-05-15 doi:10.1107/S1600536813012178 International Union of Crystallography In the binuclear title complex, [Cu2(ClO4)1.5(NO3)1.5(C18H16N6Se)(H2O)5]NO3·H2O, both CuII ions are hexacoordinated by O and N atoms, thus forming axially elongated CuO4N2 octahedra. The equatorial plane of each octahedron is formed by one chelating pyrazole–pyridine fragment of the organic ligand and two water molecules. The axial positions in one octahedron are occupied by a water molecule and a monodentately coordinated perchlorate anion, while those in the other are occupied by a nitrate anion and a disordered perchlorate/nitrate anion with equal site occupancy. The pyrazole–pyridine units of the organic selenide are trans-oriented to each other with a C—Se—C angle of 96.01 (14)°. In the crystal, uncoordinated nitrate anions and the coordinating water molecules are involved in O—H...O and N—H...O hydrogen bonds, forming a bridge between the pyrazole group and the coordinating water molecules. Further O—H...O hydrogen bonds between the complex molecules and a π–π stacking interaction with a centroid–centroid distance of 3.834 (4) Å are also observed. EN In the binuclear title complex, [Cu2(ClO4)1.5(NO3)1.5(C18H16N6Se)(H2O)5]NO3·H2O, both CuII ions are hexacoordinated by O and N atoms, thus forming axially elongated CuO4N2 octahedra. The equatorial plane of each octahedron is formed by one chelating pyrazole–pyridine fragment of the organic ligand and two water molecules. The axial positions in one octahedron are occupied by a water molecule and a monodentately coordinated perchlorate anion, while those in the other are occupied by a nitrate anion and a disordered perchlorate/nitrate anion with equal site occupancy. The pyrazole–pyridine units of the organic selenide are trans-oriented to each other with a C—Se—C angle of 96.01 (14)°. In the crystal, uncoordinated nitrate anions and the coordinating water molecules are involved in O—H...O and N—H...O hydrogen bonds, forming a bridge between the pyrazole group and the coordinating water molecules. Further O—H...O hydrogen bonds between the complex molecules and a π–π stacking interaction with a centroid–centroid distance of 3.834 (4) Å are also observed. text/html [Diaquasesqui(nitrato-κO)hemi(perchlorato-κO)copper(II)]-μ-{bis[5-methyl-3-(pyridin-2-yl)-1H-pyrazol-4-yl] selenide}-[triaqua(perchlorato-κO)copper(II)] nitrate monohydrate text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m314 m315 http://scripts.iucr.org/cgi-bin/paper?hb7077 In the title compound, [Sn(C6H5)3(C2H3OS2)], the SnIV atom adopts a distorted SnC3S tetrahedral coordination geometry. A short Sn...O contact [2.988 (4) Å] is also present. The phenyl rings are each disordered over two sets of sites with an occupancy ratio of 0.550 (8):0.450 (8). The crystal studied was found to be a racemic twin with a twin component ratio of 0.57 (18):0.43 (18). urn:issn:1600-5368 Javed, F. Ali, S. Shah, W. Tahir, M.N. Hamidullah 2013-05-15 doi:10.1107/S1600536813012300 International Union of Crystallography In the title compound, [Sn(C6H5)3(C2H3OS2)], the SnIV atom adopts a distorted SnC3S tetrahedral coordination geometry. A short Sn...O contact [2.988 (4) Å] is also present. The phenyl rings are each disordered over two sets of sites with an occupancy ratio of 0.550 (8):0.450 (8). The crystal studied was found to be a racemic twin with a twin component ratio of 0.57 (18):0.43 (18). EN In the title compound, [Sn(C6H5)3(C2H3OS2)], the SnIV atom adopts a distorted SnC3S tetrahedral coordination geometry. A short Sn...O contact [2.988 (4) Å] is also present. The phenyl rings are each disordered over two sets of sites with an occupancy ratio of 0.550 (8):0.450 (8). The crystal studied was found to be a racemic twin with a twin component ratio of 0.57 (18):0.43 (18). text/html (O-Methyl dithiocarbonato-κS)triphenyltin(IV) text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m316 m316 http://scripts.iucr.org/cgi-bin/paper?fb2274 In the title compound, {[Cu(C10H8N4)3(H2O)2](ClO4)2}n, the coordination environment of the cationic CuII atom is distorted octahedral, formed by pairs of symmetry-equivalent 1,2-bis(pyridin-4-yl)diazene ligands, bridging 1,2-bis(pyridin-4-yl)diazene ligands and two non-equivalent water molecules. The 1,2-bis(pyridin-4-yl)diazene molecules form polymeric chains parallel to [-101] via azo bonds which are situated about inversion centres. Since the CuII atom is situated on a twofold rotation axis, the monomeric unit has point symmetry 2. The perchlorate anions are disordered in a 0.536 (9):0.464 (9) ratio and are acceptors of water H atoms in medium–strong O—H...O hydrogen bonds with graph set R44(12). The water molecules, which are coordinated to the CuII atom and are hydrogen-bonded to the perchlorate anions, form columns parallel to [010]. A π–π interaction [centroid–centroid distance = 3.913 (2) Å] occurs between pyridine rings, and weak C—H...O interactions also occur. urn:issn:1600-5368 Ballestero-Martínez, E. Campos-Fernández, C.S. Soto-Tellini, V.H. Gonzalez-Montiel, S. Martínez-Otero, D. 2013-05-15 doi:10.1107/S1600536813012269 International Union of Crystallography In the title compound, {[Cu(C10H8N4)3(H2O)2](ClO4)2}n, the coordination environment of the cationic CuII atom is distorted octahedral, formed by pairs of symmetry-equivalent 1,2-bis(pyridin-4-yl)diazene ligands, bridging 1,2-bis(pyridin-4-yl)diazene ligands and two non-equivalent water molecules. The 1,2-bis(pyridin-4-yl)diazene molecules form polymeric chains parallel to [-101] via azo bonds which are situated about inversion centres. Since the CuII atom is situated on a twofold rotation axis, the monomeric unit has point symmetry 2. The perchlorate anions are disordered in a 0.536 (9):0.464 (9) ratio and are acceptors of water H atoms in medium–strong O—H...O hydrogen bonds with graph set R44(12). The water molecules, which are coordinated to the CuII atom and are hydrogen-bonded to the perchlorate anions, form columns parallel to [010]. A π–π interaction [centroid–centroid distance = 3.913 (2) Å] occurs between pyridine rings, and weak C—H...O interactions also occur. EN In the title compound, {[Cu(C10H8N4)3(H2O)2](ClO4)2}n, the coordination environment of the cationic CuII atom is distorted octahedral, formed by pairs of symmetry-equivalent 1,2-bis(pyridin-4-yl)diazene ligands, bridging 1,2-bis(pyridin-4-yl)diazene ligands and two non-equivalent water molecules. The 1,2-bis(pyridin-4-yl)diazene molecules form polymeric chains parallel to [-101] via azo bonds which are situated about inversion centres. Since the CuII atom is situated on a twofold rotation axis, the monomeric unit has point symmetry 2. The perchlorate anions are disordered in a 0.536 (9):0.464 (9) ratio and are acceptors of water H atoms in medium–strong O—H...O hydrogen bonds with graph set R44(12). The water molecules, which are coordinated to the CuII atom and are hydrogen-bonded to the perchlorate anions, form columns parallel to [010]. A π–π interaction [centroid–centroid distance = 3.913 (2) Å] occurs between pyridine rings, and weak C—H...O interactions also occur. text/html catena-Poly[[[diaquabis[1,2-bis(pyridin-4-yl)diazene]copper(II)]-μ-1,2-bis(pyridin-4-yl)diazene] bis(perchlorate)] text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m317 m318 http://scripts.iucr.org/cgi-bin/paper?zl2549 In the crystal structure of the title compound, {[Mn(NCSe)2(C12H10N2)(CH3OH)2]·C12H10N2}n, the MnII cation is coordinated by two terminal N-bonded selenocyanate anions, two methanol molecules and two 1,2-bis(pyridin-4-yl)ethene (bpe) ligands within a slightly distorted octahedral geometry. The MnII cations are linked into chains along the c-axis direction by the bpe ligands, which are further connected by intermolecular O—H...N hydrogen bonding between the methanol H atoms and additional bpe molecules that are not coordinated to the metal atoms. The MnII cation and both crystallographically independent bpe ligands are located on centers of inversion, whereas the selenocyanate and methanol ligands occupy general positions. urn:issn:1600-5368 Wöhlert, S. Jess, I. Näther, C. 2013-05-15 doi:10.1107/S1600536813012609 International Union of Crystallography In the crystal structure of the title compound, {[Mn(NCSe)2(C12H10N2)(CH3OH)2]·C12H10N2}n, the MnII cation is coordinated by two terminal N-bonded selenocyanate anions, two methanol molecules and two 1,2-bis(pyridin-4-yl)ethene (bpe) ligands within a slightly distorted octahedral geometry. The MnII cations are linked into chains along the c-axis direction by the bpe ligands, which are further connected by intermolecular O—H...N hydrogen bonding between the methanol H atoms and additional bpe molecules that are not coordinated to the metal atoms. The MnII cation and both crystallographically independent bpe ligands are located on centers of inversion, whereas the selenocyanate and methanol ligands occupy general positions. EN In the crystal structure of the title compound, {[Mn(NCSe)2(C12H10N2)(CH3OH)2]·C12H10N2}n, the MnII cation is coordinated by two terminal N-bonded selenocyanate anions, two methanol molecules and two 1,2-bis(pyridin-4-yl)ethene (bpe) ligands within a slightly distorted octahedral geometry. The MnII cations are linked into chains along the c-axis direction by the bpe ligands, which are further connected by intermolecular O—H...N hydrogen bonding between the methanol H atoms and additional bpe molecules that are not coordinated to the metal atoms. The MnII cation and both crystallographically independent bpe ligands are located on centers of inversion, whereas the selenocyanate and methanol ligands occupy general positions. text/html catena-Poly[[[bis(methanol-κO)bis(selenocyanato-κN)manganese(II)]-μ-1,2-bis(pyridin-4-yl)ethene-κ2N:N′] 1,2-bis(pyridin-4-yl)ethene monosolvate] text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m319 m319 http://scripts.iucr.org/cgi-bin/paper?zl2548 The title compound, {[Fe(NCSe)2(C12H12N2)(H2O)2]·2C12H12N2·2H2O}n, was obtained by the reaction of iron(II) sulfate heptahydrate and potassium selenocyanate with 1,2-bis(pyridin-4-yl)ethane (bpa) in water. The FeII cation is coordinated by two N-bonded selenocyanate anions, two water molecules and two 1,2-bis(pyridin-4-yl)ethane (bpa) ligands in a slightly distorted octahedral geometry. In addition, two non-coordinating bpa molecules and two water molecules are present. The FeII cation is located on a center of inversion while the coordinating bpa ligand is located on a twofold rotation axis. The FeII cations are linked by the bpa ligands into chains along the b-axis direction, which are further connected into layers perpedicular to the c axis by O—H...N and O—H...O hydrogen bonds to the non-coordinating bpa and the water molecules. The crystal studied was twinned by pseudo-merohedry (180° rotation along c*; contribution of the minor twin component 3.7%). urn:issn:1600-5368 Wöhlert, S. Jess, I. Näther, C. 2013-05-15 doi:10.1107/S1600536813012312 International Union of Crystallography The title compound, {[Fe(NCSe)2(C12H12N2)(H2O)2]·2C12H12N2·2H2O}n, was obtained by the reaction of iron(II) sulfate heptahydrate and potassium selenocyanate with 1,2-bis(pyridin-4-yl)ethane (bpa) in water. The FeII cation is coordinated by two N-bonded selenocyanate anions, two water molecules and two 1,2-bis(pyridin-4-yl)ethane (bpa) ligands in a slightly distorted octahedral geometry. In addition, two non-coordinating bpa molecules and two water molecules are present. The FeII cation is located on a center of inversion while the coordinating bpa ligand is located on a twofold rotation axis. The FeII cations are linked by the bpa ligands into chains along the b-axis direction, which are further connected into layers perpedicular to the c axis by O—H...N and O—H...O hydrogen bonds to the non-coordinating bpa and the water molecules. The crystal studied was twinned by pseudo-merohedry (180° rotation along c*; contribution of the minor twin component 3.7%). EN The title compound, {[Fe(NCSe)2(C12H12N2)(H2O)2]·2C12H12N2·2H2O}n, was obtained by the reaction of iron(II) sulfate heptahydrate and potassium selenocyanate with 1,2-bis(pyridin-4-yl)ethane (bpa) in water. The FeII cation is coordinated by two N-bonded selenocyanate anions, two water molecules and two 1,2-bis(pyridin-4-yl)ethane (bpa) ligands in a slightly distorted octahedral geometry. In addition, two non-coordinating bpa molecules and two water molecules are present. The FeII cation is located on a center of inversion while the coordinating bpa ligand is located on a twofold rotation axis. The FeII cations are linked by the bpa ligands into chains along the b-axis direction, which are further connected into layers perpedicular to the c axis by O—H...N and O—H...O hydrogen bonds to the non-coordinating bpa and the water molecules. The crystal studied was twinned by pseudo-merohedry (180° rotation along c*; contribution of the minor twin component 3.7%). text/html catena-Poly[[[diaquabis(selenocyanato-κN)iron(II)]-μ-1,2-bis(pyridin-4-yl)ethane-κ2N:N′] 1,2-bis(pyridin-4-yl)ethane disolvate dihydrate] text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m320 m321 http://scripts.iucr.org/cgi-bin/paper?su2598 In the title compound, [Ni(C8H14N6S2)], the NiII ion is coordinated by N2S2 donor atoms of the tetradentate thiosemicarbazone ligand, and has a slightly distorted square-planar geometry. In the crystal, inversion-related molecules are linked via pairs of N—H...N and N—H...S hydrogen bonds, forming R22(8) ring motifs. Molecules are further linked by slightly weaker N—H...N, N—H...S and C—H...S hydrogen bonds, forming two-dimensional networks which lie parallel to the bc plane. urn:issn:1600-5368 Shalamzari, M.S. Gurbanov, A.V. Heidic, S. Kia, R. Behrouzi, S. 2013-05-15 doi:10.1107/S1600536813012816 International Union of Crystallography In the title compound, [Ni(C8H14N6S2)], the NiII ion is coordinated by N2S2 donor atoms of the tetradentate thiosemicarbazone ligand, and has a slightly distorted square-planar geometry. In the crystal, inversion-related molecules are linked via pairs of N—H...N and N—H...S hydrogen bonds, forming R22(8) ring motifs. Molecules are further linked by slightly weaker N—H...N, N—H...S and C—H...S hydrogen bonds, forming two-dimensional networks which lie parallel to the bc plane. EN In the title compound, [Ni(C8H14N6S2)], the NiII ion is coordinated by N2S2 donor atoms of the tetradentate thiosemicarbazone ligand, and has a slightly distorted square-planar geometry. In the crystal, inversion-related molecules are linked via pairs of N—H...N and N—H...S hydrogen bonds, forming R22(8) ring motifs. Molecules are further linked by slightly weaker N—H...N, N—H...S and C—H...S hydrogen bonds, forming two-dimensional networks which lie parallel to the bc plane. text/html [Hexane-2,5-dione bis(thiosemicarbazonato)]nickel(II) text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m322 m322 http://scripts.iucr.org/cgi-bin/paper?wm2742 The title compound, [Ni(C13H11N4S2)2], was obtained by the reaction of S-2-picolyldithiocarbazate and pyridine-2-carbaldehyde with nickel(II) acetate. The NiII atom is located on a twofold rotation axis and is bonded to four N atoms at distances of 2.037 (8) and 2.109 (9) Å, and to two S atoms at a distance of 2.406 (3) Å, leading to a distorted octahedral coordination. The angle between the mean planes of the coordinating moieties of the two symmetry-related tridentate ligands is 83.3 (2)°. In the crystal, complex molecules are linked by weak C—H...S hydrogen bonds, π–π interactions between the pyridine rings [centroid–centroid distance = 3.775 (9) Å] and C—H...π interactions. The hydrogen-bonding interactions lead to the formation of layers parallel to (010); π–π interactions link these layers into a three-dimensional network. urn:issn:1600-5368 Khoo, T.-J. Break, M.K. bin Tahir, M.I.M. Krouse, K.A. Cowley, A.R. Watkin, D.J. 2013-05-18 doi:10.1107/S1600536813013032 International Union of Crystallography The title compound, [Ni(C13H11N4S2)2], was obtained by the reaction of S-2-picolyldithiocarbazate and pyridine-2-carbaldehyde with nickel(II) acetate. The NiII atom is located on a twofold rotation axis and is bonded to four N atoms at distances of 2.037 (8) and 2.109 (9) Å, and to two S atoms at a distance of 2.406 (3) Å, leading to a distorted octahedral coordination. The angle between the mean planes of the coordinating moieties of the two symmetry-related tridentate ligands is 83.3 (2)°. In the crystal, complex molecules are linked by weak C—H...S hydrogen bonds, π–π interactions between the pyridine rings [centroid–centroid distance = 3.775 (9) Å] and C—H...π interactions. The hydrogen-bonding interactions lead to the formation of layers parallel to (010); π–π interactions link these layers into a three-dimensional network. EN The title compound, [Ni(C13H11N4S2)2], was obtained by the reaction of S-2-picolyldithiocarbazate and pyridine-2-carbaldehyde with nickel(II) acetate. The NiII atom is located on a twofold rotation axis and is bonded to four N atoms at distances of 2.037 (8) and 2.109 (9) Å, and to two S atoms at a distance of 2.406 (3) Å, leading to a distorted octahedral coordination. The angle between the mean planes of the coordinating moieties of the two symmetry-related tridentate ligands is 83.3 (2)°. In the crystal, complex molecules are linked by weak C—H...S hydrogen bonds, π–π interactions between the pyridine rings [centroid–centroid distance = 3.775 (9) Å] and C—H...π interactions. The hydrogen-bonding interactions lead to the formation of layers parallel to (010); π–π interactions link these layers into a three-dimensional network. text/html Bis{(Z)-[(E)-2-(pyridin-2-ylmethylidene)hydrazin-1-ylidene][(pyridin-2-yl)methylsulfanyl]methanethiolato}nickel(II) text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m323 m324 http://scripts.iucr.org/cgi-bin/paper?hy2611 In the centrosymmetric title compound, [Co(C6H12N4O3)2](NO3)2·4H2O, the CoII ion, lying on an inversion center, is O,N,O′-chelated by two nitrilotriacetamide molecules, forming a distorted octahedral geometry. In the crystal, extensive O—H...O and N—H...O hydrogen bonds link the complex cations, nitrate anions and lattice water molecules into a three-dimensional network. urn:issn:1600-5368 Ran, J.-W. Pei, J. 2013-05-18 doi:10.1107/S1600536813012968 International Union of Crystallography In the centrosymmetric title compound, [Co(C6H12N4O3)2](NO3)2·4H2O, the CoII ion, lying on an inversion center, is O,N,O′-chelated by two nitrilotriacetamide molecules, forming a distorted octahedral geometry. In the crystal, extensive O—H...O and N—H...O hydrogen bonds link the complex cations, nitrate anions and lattice water molecules into a three-dimensional network. EN In the centrosymmetric title compound, [Co(C6H12N4O3)2](NO3)2·4H2O, the CoII ion, lying on an inversion center, is O,N,O′-chelated by two nitrilotriacetamide molecules, forming a distorted octahedral geometry. In the crystal, extensive O—H...O and N—H...O hydrogen bonds link the complex cations, nitrate anions and lattice water molecules into a three-dimensional network. text/html Bis(2,2′,2′′-nitrilotriacetamide-κ3O,N,O′)cobalt(II) dinitrate tetrahydrate text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m325 m325 http://scripts.iucr.org/cgi-bin/paper?hb7060 In the title one-dimensional coordination polymer, {[Mn(C10H12NO3)2]I}n, the potentially tetradentate (O,O,O,N) 2-[(2-hydroxyethyl)iminomethyl]-6-methoxyphenol (H2L) ligands are mono-deprotonated (as HL−) and coordinated by the metal ions in a tridentate chelate-bridging fashion [2.0111112]. The MnIII atom possesses a distorted trans-MnO4N2 octahedral coordination environment. The bridging ligands lead to [010]-chain polymeric cations {[Mn(HL)2]+}n in the crystal. The charge-balancing iodide ions are disordered over two sites in a 0.690 (2):0.310 (2) ratio and a weak O—H...I hydrogen bond occurs. The crystal studied was found to be a racemic twin. urn:issn:1600-5368 Petrusenko, S.R. Stetsyuk, O.M. Omelchenko, I.V. 2013-05-18 doi:10.1107/S1600536813012695 International Union of Crystallography In the title one-dimensional coordination polymer, {[Mn(C10H12NO3)2]I}n, the potentially tetradentate (O,O,O,N) 2-[(2-hydroxyethyl)iminomethyl]-6-methoxyphenol (H2L) ligands are mono-deprotonated (as HL−) and coordinated by the metal ions in a tridentate chelate-bridging fashion [2.0111112]. The MnIII atom possesses a distorted trans-MnO4N2 octahedral coordination environment. The bridging ligands lead to [010]-chain polymeric cations {[Mn(HL)2]+}n in the crystal. The charge-balancing iodide ions are disordered over two sites in a 0.690 (2):0.310 (2) ratio and a weak O—H...I hydrogen bond occurs. The crystal studied was found to be a racemic twin. EN In the title one-dimensional coordination polymer, {[Mn(C10H12NO3)2]I}n, the potentially tetradentate (O,O,O,N) 2-[(2-hydroxyethyl)iminomethyl]-6-methoxyphenol (H2L) ligands are mono-deprotonated (as HL−) and coordinated by the metal ions in a tridentate chelate-bridging fashion [2.0111112]. The MnIII atom possesses a distorted trans-MnO4N2 octahedral coordination environment. The bridging ligands lead to [010]-chain polymeric cations {[Mn(HL)2]+}n in the crystal. The charge-balancing iodide ions are disordered over two sites in a 0.690 (2):0.310 (2) ratio and a weak O—H...I hydrogen bond occurs. The crystal studied was found to be a racemic twin. text/html catena-Poly[[manganese(III)-bis{μ-2-[(2-hydroxyethyl)iminomethyl]-6-methoxyphenolato-κ3O1,N:O2;κ3O2:N,O1}] iodide] text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m326 m327 http://scripts.iucr.org/cgi-bin/paper?im2431 In the anion of the title compound, (C24H20P)[Fe3(C7H7Te)(CO)12], each Fe0 atom is coordinated by four CO ligands and a Te atom, resulting in a trigonal–bipyramidal coordination environment. The Te atom is coordinated by a 4-methylphenyl group and the Fe0 atoms in a distorted tetrahedral geometry. The average Te—Fe bond length is 2.574 (4) Å. urn:issn:1600-5368 Li, Y.-L. Xie, B. Zou, L.-K. 2013-05-18 doi:10.1107/S1600536813013056 International Union of Crystallography In the anion of the title compound, (C24H20P)[Fe3(C7H7Te)(CO)12], each Fe0 atom is coordinated by four CO ligands and a Te atom, resulting in a trigonal–bipyramidal coordination environment. The Te atom is coordinated by a 4-methylphenyl group and the Fe0 atoms in a distorted tetrahedral geometry. The average Te—Fe bond length is 2.574 (4) Å. EN In the anion of the title compound, (C24H20P)[Fe3(C7H7Te)(CO)12], each Fe0 atom is coordinated by four CO ligands and a Te atom, resulting in a trigonal–bipyramidal coordination environment. The Te atom is coordinated by a 4-methylphenyl group and the Fe0 atoms in a distorted tetrahedral geometry. The average Te—Fe bond length is 2.574 (4) Å. text/html Tetraphenylphosphonium [μ3-(4-methylphenyl)tellurolato]tris[tetracarbonyliron(0)] text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m328 m328 http://scripts.iucr.org/cgi-bin/paper?mw2103 The complex molecule of the title compound, [Rh2{N(C6H5)COCH3}4(C6H5CN)2], exhibits crystallographically imposed centrosymmetry. The four acetamide ligands bridging the dirhodium core are arranged in a 2,2-cis manner, with two N atoms and two O atoms coordinating to the unique RhII atom cis to one another. The Neq—Rh—Rh—Oeq torsion angles on the acetamide bridges vary between 1.62 (4) and 1.78 (4)°. The Rh—Rh bond length is 2.4319 (3) Å. The axial nitrile ligand completes the distorted octahedral coordination sphere and shows a non-linear coordination with an Rh—N—C bond angle of 167.14 (15)°, while the N—C bond length is 1.135 (3) Å. urn:issn:1600-5368 Eagle, C.T. Quarshie, F. Ketron, M.E. Atem-Tambe, N. 2013-05-18 doi:10.1107/S1600536813012828 International Union of Crystallography The complex molecule of the title compound, [Rh2{N(C6H5)COCH3}4(C6H5CN)2], exhibits crystallographically imposed centrosymmetry. The four acetamide ligands bridging the dirhodium core are arranged in a 2,2-cis manner, with two N atoms and two O atoms coordinating to the unique RhII atom cis to one another. The Neq—Rh—Rh—Oeq torsion angles on the acetamide bridges vary between 1.62 (4) and 1.78 (4)°. The Rh—Rh bond length is 2.4319 (3) Å. The axial nitrile ligand completes the distorted octahedral coordination sphere and shows a non-linear coordination with an Rh—N—C bond angle of 167.14 (15)°, while the N—C bond length is 1.135 (3) Å. EN The complex molecule of the title compound, [Rh2{N(C6H5)COCH3}4(C6H5CN)2], exhibits crystallographically imposed centrosymmetry. The four acetamide ligands bridging the dirhodium core are arranged in a 2,2-cis manner, with two N atoms and two O atoms coordinating to the unique RhII atom cis to one another. The Neq—Rh—Rh—Oeq torsion angles on the acetamide bridges vary between 1.62 (4) and 1.78 (4)°. The Rh—Rh bond length is 2.4319 (3) Å. The axial nitrile ligand completes the distorted octahedral coordination sphere and shows a non-linear coordination with an Rh—N—C bond angle of 167.14 (15)°, while the N—C bond length is 1.135 (3) Å. text/html cis-Tetrakis(μ-N-phenylacetamidato)-κ4N:O;κ4O:N-bis[(benzonitrile-κN)rhodium(II)](Rh—Rh) text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m329 m329 http://scripts.iucr.org/cgi-bin/paper?wm2740 The title salt, (C6H14N2)2[Sb2Cl10]·2H2O, was obtained by slow evaporation of an acidic solution of 1,4-diazabicyclo[2.2.2]octane and SbCl3. The crystal structure consists of (C6H14N2)2+ cations, [Sb2Cl10]4− double octahedra and lattice water molecules. All molecular components are situated on special positions. The cation and the lattice water molecule exhibit mirror symmetry, whereas the anion has site symmetry 2/m. The cations, anions and water molecules are alternately arranged into columns along [010]. Individual columns are joined into layers extending along (001). Intralayer N—H...O and interlayer N—H...Cl hydrogen-bonding interactions lead to the formation of a three-dimensional network. urn:issn:1600-5368 Ben Rhaiem, T. Boughzala, H. Driss, A. 2013-05-18 doi:10.1107/S160053681301307X International Union of Crystallography The title salt, (C6H14N2)2[Sb2Cl10]·2H2O, was obtained by slow evaporation of an acidic solution of 1,4-diazabicyclo[2.2.2]octane and SbCl3. The crystal structure consists of (C6H14N2)2+ cations, [Sb2Cl10]4− double octahedra and lattice water molecules. All molecular components are situated on special positions. The cation and the lattice water molecule exhibit mirror symmetry, whereas the anion has site symmetry 2/m. The cations, anions and water molecules are alternately arranged into columns along [010]. Individual columns are joined into layers extending along (001). Intralayer N—H...O and interlayer N—H...Cl hydrogen-bonding interactions lead to the formation of a three-dimensional network. EN The title salt, (C6H14N2)2[Sb2Cl10]·2H2O, was obtained by slow evaporation of an acidic solution of 1,4-diazabicyclo[2.2.2]octane and SbCl3. The crystal structure consists of (C6H14N2)2+ cations, [Sb2Cl10]4− double octahedra and lattice water molecules. All molecular components are situated on special positions. The cation and the lattice water molecule exhibit mirror symmetry, whereas the anion has site symmetry 2/m. The cations, anions and water molecules are alternately arranged into columns along [010]. Individual columns are joined into layers extending along (001). Intralayer N—H...O and interlayer N—H...Cl hydrogen-bonding interactions lead to the formation of a three-dimensional network. text/html Bis(1,4-diazoniabicyclo[2.2.2]octane) di-μ-chlorido-bis[tetrachloridoantimonate(III)] dihydrate text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m330 m330 http://scripts.iucr.org/cgi-bin/paper?jj2166 In the title compound, trans-[PtCl2(C15H15ClFN5)2], the PtII atom, located on an inversion centre, is coordinated by the purine N atoms of the 2-chloro-6-[(3-fluorobenzyl)amino]-9-isopropyl-9H-purine ligands and two Cl atoms in a slightly distorted trans-square-planar coordination geometry [N—Pt—Cl angles = 89.91 (5) and 90.09 (5)°]. Weak intramolecular N—H...Cl contacts occur. In the crystal, C—H...Cl and C—H...F contacts, as well as weak π–π stacking interactions [centroid–centroid distances = 3.5000 (11) and 3.6495 (12) Å] connect the molecules into a three-dimensional architecture. urn:issn:1600-5368 Trávníček, Z. Štarha, P. 2013-05-18 doi:10.1107/S1600536813013202 International Union of Crystallography In the title compound, trans-[PtCl2(C15H15ClFN5)2], the PtII atom, located on an inversion centre, is coordinated by the purine N atoms of the 2-chloro-6-[(3-fluorobenzyl)amino]-9-isopropyl-9H-purine ligands and two Cl atoms in a slightly distorted trans-square-planar coordination geometry [N—Pt—Cl angles = 89.91 (5) and 90.09 (5)°]. Weak intramolecular N—H...Cl contacts occur. In the crystal, C—H...Cl and C—H...F contacts, as well as weak π–π stacking interactions [centroid–centroid distances = 3.5000 (11) and 3.6495 (12) Å] connect the molecules into a three-dimensional architecture. EN In the title compound, trans-[PtCl2(C15H15ClFN5)2], the PtII atom, located on an inversion centre, is coordinated by the purine N atoms of the 2-chloro-6-[(3-fluorobenzyl)amino]-9-isopropyl-9H-purine ligands and two Cl atoms in a slightly distorted trans-square-planar coordination geometry [N—Pt—Cl angles = 89.91 (5) and 90.09 (5)°]. Weak intramolecular N—H...Cl contacts occur. In the crystal, C—H...Cl and C—H...F contacts, as well as weak π–π stacking interactions [centroid–centroid distances = 3.5000 (11) and 3.6495 (12) Å] connect the molecules into a three-dimensional architecture. text/html trans-Dichloridobis{2-chloro-6-[(3-fluorobenzyl)amino]-9-isopropyl-9H-purine-κN7}platinum(II) text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m331 m331 http://scripts.iucr.org/cgi-bin/paper?hb7079 The title compound, [CoII(C2H8N2)3]Cl2, was obtained unexpectedly as the product of an attempted solvothermal synthesis of cobalt selenide from the elements in the presence of NH4Cl in ethylenediamine solvent. The three chelate rings of the distorted octahedral [Co(C2H8N2)3]2+ complex cation adopt twisted conformations about their C—C bonds. The spread of cis-N—Co—N bond angles [80.17 (6)–98.10 (6)°] in the title compound is considerably greater than the equivalent data for [CoIII(C2H8N2)3]Cl3 [Takamizawa et al. (2008). Angew. Chem. Int. Ed. 47, 1689–1692]. In the crystal, the components are linked by numerous N—H...Cl hydrogen bonds, generating a three-dimensional network in which the cationic complexes are stacked in columns along [010] and separated by columns of chloride anions. urn:issn:1600-5368 Cooke, K. Olenev, A.V. Kovnir, K. 2013-05-18 doi:10.1107/S1600536813013135 International Union of Crystallography The title compound, [CoII(C2H8N2)3]Cl2, was obtained unexpectedly as the product of an attempted solvothermal synthesis of cobalt selenide from the elements in the presence of NH4Cl in ethylenediamine solvent. The three chelate rings of the distorted octahedral [Co(C2H8N2)3]2+ complex cation adopt twisted conformations about their C—C bonds. The spread of cis-N—Co—N bond angles [80.17 (6)–98.10 (6)°] in the title compound is considerably greater than the equivalent data for [CoIII(C2H8N2)3]Cl3 [Takamizawa et al. (2008). Angew. Chem. Int. Ed. 47, 1689–1692]. In the crystal, the components are linked by numerous N—H...Cl hydrogen bonds, generating a three-dimensional network in which the cationic complexes are stacked in columns along [010] and separated by columns of chloride anions. EN The title compound, [CoII(C2H8N2)3]Cl2, was obtained unexpectedly as the product of an attempted solvothermal synthesis of cobalt selenide from the elements in the presence of NH4Cl in ethylenediamine solvent. The three chelate rings of the distorted octahedral [Co(C2H8N2)3]2+ complex cation adopt twisted conformations about their C—C bonds. The spread of cis-N—Co—N bond angles [80.17 (6)–98.10 (6)°] in the title compound is considerably greater than the equivalent data for [CoIII(C2H8N2)3]Cl3 [Takamizawa et al. (2008). Angew. Chem. Int. Ed. 47, 1689–1692]. In the crystal, the components are linked by numerous N—H...Cl hydrogen bonds, generating a three-dimensional network in which the cationic complexes are stacked in columns along [010] and separated by columns of chloride anions. text/html Tris(ethylenediamine)cobalt(II) dichloride text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m332 m332 http://scripts.iucr.org/cgi-bin/paper?lh5612 In the title molecule, [Bi(C6H5)3(C4H5O2)2], the BiV atom is in a distorted trigonal–bipyramidal environment with carboxylate O atoms in axial positions and phenyl C atoms in the equatorial plane. The Bi—O bond lengths are 2.283 (3) and 2.309 (2) Å, but as a result of additional long Bi...O interactions [2.787 (3) and 2.734 (3) Å], one of the C—Bi—C angles is 148.62 (13)°. In the crystal, weak C—H...O hydrogen bonds connect pairs of molecules into inversion dimers. These dimers are further connected by weak C—H...π interactions into chains along [100] . urn:issn:1600-5368 Andreev, P.V. Somov, N.V. Kalistratova, O.S. Gushchin, A.V. Chuprunov, E.V. 2013-05-18 doi:10.1107/S1600536813013317 International Union of Crystallography In the title molecule, [Bi(C6H5)3(C4H5O2)2], the BiV atom is in a distorted trigonal–bipyramidal environment with carboxylate O atoms in axial positions and phenyl C atoms in the equatorial plane. The Bi—O bond lengths are 2.283 (3) and 2.309 (2) Å, but as a result of additional long Bi...O interactions [2.787 (3) and 2.734 (3) Å], one of the C—Bi—C angles is 148.62 (13)°. In the crystal, weak C—H...O hydrogen bonds connect pairs of molecules into inversion dimers. These dimers are further connected by weak C—H...π interactions into chains along [100] . EN In the title molecule, [Bi(C6H5)3(C4H5O2)2], the BiV atom is in a distorted trigonal–bipyramidal environment with carboxylate O atoms in axial positions and phenyl C atoms in the equatorial plane. The Bi—O bond lengths are 2.283 (3) and 2.309 (2) Å, but as a result of additional long Bi...O interactions [2.787 (3) and 2.734 (3) Å], one of the C—Bi—C angles is 148.62 (13)°. In the crystal, weak C—H...O hydrogen bonds connect pairs of molecules into inversion dimers. These dimers are further connected by weak C—H...π interactions into chains along [100] . text/html Bis(but-2-enoato-κO)triphenylbismuth(V) text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m333 m333 http://scripts.iucr.org/cgi-bin/paper?ng5330 The title compound, [Pt(C6H6O4)(C12H8N2)]·2H2O, which crystallizes as two independent formula units, has the metal atom in a square-planar geometry defined by two O atoms of the chelating cyclobutane-1,1-dicarboxylate dianion and two N atoms of the chelating 1,10-phenanthroline molecule (r.m.s. deviations of the PtO2N2 units = 0.026 and 0.026 Å). Adjacent complex and water molecules are connected through intermolecular O—H...O hydrogen bonds and C—H...O, C...O [shortest C...O distance = 3.140 (5) Å], π–π [shortest C...C distances = 3.234 (6) and 3.347 (6) Å] and Pt...π [shortest Pt...C distance = 3.358 (4) Å] interactions into a three-dimensional network. urn:issn:1600-5368 Štarha, P. Trávníček, Z. 2013-05-18 doi:10.1107/S1600536813013378 International Union of Crystallography The title compound, [Pt(C6H6O4)(C12H8N2)]·2H2O, which crystallizes as two independent formula units, has the metal atom in a square-planar geometry defined by two O atoms of the chelating cyclobutane-1,1-dicarboxylate dianion and two N atoms of the chelating 1,10-phenanthroline molecule (r.m.s. deviations of the PtO2N2 units = 0.026 and 0.026 Å). Adjacent complex and water molecules are connected through intermolecular O—H...O hydrogen bonds and C—H...O, C...O [shortest C...O distance = 3.140 (5) Å], π–π [shortest C...C distances = 3.234 (6) and 3.347 (6) Å] and Pt...π [shortest Pt...C distance = 3.358 (4) Å] interactions into a three-dimensional network. EN The title compound, [Pt(C6H6O4)(C12H8N2)]·2H2O, which crystallizes as two independent formula units, has the metal atom in a square-planar geometry defined by two O atoms of the chelating cyclobutane-1,1-dicarboxylate dianion and two N atoms of the chelating 1,10-phenanthroline molecule (r.m.s. deviations of the PtO2N2 units = 0.026 and 0.026 Å). Adjacent complex and water molecules are connected through intermolecular O—H...O hydrogen bonds and C—H...O, C...O [shortest C...O distance = 3.140 (5) Å], π–π [shortest C...C distances = 3.234 (6) and 3.347 (6) Å] and Pt...π [shortest Pt...C distance = 3.358 (4) Å] interactions into a three-dimensional network. text/html (Cyclobutane-1,1-dicarboxylato-κ2O,O′)(1,10-phenanthroline-κ2N,N′)platinum(II) dihydrate text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m334 m334 http://scripts.iucr.org/cgi-bin/paper?sj5322 In the monomeric title complex, [Co(C6H8O4)(C10H9N3)(H2O)2]·3H2O, the distorted octahedral CoN2O4 coordination environment comprises two N-atom donors from the bidentate dipyridyldiamine ligand, two O-atom donors from one of the carboxylate groups of the bidentate chelating adipate ligand and two water molecules. In addition, there are three solvent water molecules which are involved in both intra- and inter-unit O—H...O hydrogen-bonding interactions, which together with an amine–water N—H...O hydrogen bond produce a three-dimensional framework. urn:issn:1600-5368 Setifi, Z. Setifi, F. Smith, G. El-Ghozzi, M. Rouag, D.-A. Avignant, D. Merazig, H. 2013-05-22 doi:10.1107/S1600536813012981 International Union of Crystallography In the monomeric title complex, [Co(C6H8O4)(C10H9N3)(H2O)2]·3H2O, the distorted octahedral CoN2O4 coordination environment comprises two N-atom donors from the bidentate dipyridyldiamine ligand, two O-atom donors from one of the carboxylate groups of the bidentate chelating adipate ligand and two water molecules. In addition, there are three solvent water molecules which are involved in both intra- and inter-unit O—H...O hydrogen-bonding interactions, which together with an amine–water N—H...O hydrogen bond produce a three-dimensional framework. EN In the monomeric title complex, [Co(C6H8O4)(C10H9N3)(H2O)2]·3H2O, the distorted octahedral CoN2O4 coordination environment comprises two N-atom donors from the bidentate dipyridyldiamine ligand, two O-atom donors from one of the carboxylate groups of the bidentate chelating adipate ligand and two water molecules. In addition, there are three solvent water molecules which are involved in both intra- and inter-unit O—H...O hydrogen-bonding interactions, which together with an amine–water N—H...O hydrogen bond produce a three-dimensional framework. text/html (Adipato-κ2O,O′)diaqua[bis(pyridin-2-yl-κN)amine]cobalt(II) trihydrate text 6 69 2013-05-22 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m335 m336 http://scripts.iucr.org/cgi-bin/paper?lh5597 The title compound, [Cu4(C2O4)2(N3)4(C5H9N3)2]·0.9H2O, contains a tetranuclear CuII-based molecule composed of two oxalate-bridged CuII dimers linked through end-on azide ions and related by an inversion center. The tetranuclear unit contains two crystallographically independent CuII ions. One CuII ion coordinates to two N atoms of a histamine molecule, two O atoms of a bridging oxalate ligand, and an N atom of an end-on bridging azide ligand, leading to an elongated square-pyramidal coordination geometry in which the azide ion occupies the axial position. The other CuII ion, which has a square-planar coordination geometry, is coordinated by two O atoms of a bridging oxalate ligand and two N atoms of two different azide ligands, one which is bridging. In the crystal, a two-dimensional network parallel to (010) is formed by N—H...N and N—H...O hydrogen bonds. A partially occupied solvent water molecule refined to an occupancy of 0.447 (5). Two of the azide ligands were refined as disordered over two sets of sites with refined occupancies in the ratios 0.517 (8):0.483 (8) and 0.553 (5):0.447 (5). urn:issn:1600-5368 Liu, C. Abboud, K.A. 2013-05-22 doi:10.1107/S1600536813013329 International Union of Crystallography The title compound, [Cu4(C2O4)2(N3)4(C5H9N3)2]·0.9H2O, contains a tetranuclear CuII-based molecule composed of two oxalate-bridged CuII dimers linked through end-on azide ions and related by an inversion center. The tetranuclear unit contains two crystallographically independent CuII ions. One CuII ion coordinates to two N atoms of a histamine molecule, two O atoms of a bridging oxalate ligand, and an N atom of an end-on bridging azide ligand, leading to an elongated square-pyramidal coordination geometry in which the azide ion occupies the axial position. The other CuII ion, which has a square-planar coordination geometry, is coordinated by two O atoms of a bridging oxalate ligand and two N atoms of two different azide ligands, one which is bridging. In the crystal, a two-dimensional network parallel to (010) is formed by N—H...N and N—H...O hydrogen bonds. A partially occupied solvent water molecule refined to an occupancy of 0.447 (5). Two of the azide ligands were refined as disordered over two sets of sites with refined occupancies in the ratios 0.517 (8):0.483 (8) and 0.553 (5):0.447 (5). EN The title compound, [Cu4(C2O4)2(N3)4(C5H9N3)2]·0.9H2O, contains a tetranuclear CuII-based molecule composed of two oxalate-bridged CuII dimers linked through end-on azide ions and related by an inversion center. The tetranuclear unit contains two crystallographically independent CuII ions. One CuII ion coordinates to two N atoms of a histamine molecule, two O atoms of a bridging oxalate ligand, and an N atom of an end-on bridging azide ligand, leading to an elongated square-pyramidal coordination geometry in which the azide ion occupies the axial position. The other CuII ion, which has a square-planar coordination geometry, is coordinated by two O atoms of a bridging oxalate ligand and two N atoms of two different azide ligands, one which is bridging. In the crystal, a two-dimensional network parallel to (010) is formed by N—H...N and N—H...O hydrogen bonds. A partially occupied solvent water molecule refined to an occupancy of 0.447 (5). Two of the azide ligands were refined as disordered over two sets of sites with refined occupancies in the ratios 0.517 (8):0.483 (8) and 0.553 (5):0.447 (5). text/html Di-μ-azido-diazidodi-μ-oxalato-dihistaminetetracopper(II) 0.9-hydrate text 6 69 2013-05-22 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m337 m338 http://scripts.iucr.org/cgi-bin/paper?gk2571 The title compound, [Au2(C27H26P2)2][NiCl4]·C4H10O, consists of a digold(I) complex cation, an [NiCl4]2− complex anion and a diethyl ether solvent molecule. Two 1,3-bis(diphenylphosphanyl)propane (dppp) ligands bridge two AuI atoms, forming a metallacycle in which each of the AuI atoms is coordinated in a slightly distorted linear environment by two P atoms. In the complex anion, the NiII atom is coordinated by four chloride ligands in a distorted tetrahedral geometry. The complex cation and the complex anion form a cation–anion pair through two Au...Cl contacts of 3.040 (1) and 3.021 (2) Å. One of the phenyl groups of the dppp ligand is disordered over two positions with equal occupancies. urn:issn:1600-5368 Igashira-Kamiyama, A. Itai, T. Arai, Y. Konno, T. 2013-05-22 doi:10.1107/S1600536813013470 International Union of Crystallography The title compound, [Au2(C27H26P2)2][NiCl4]·C4H10O, consists of a digold(I) complex cation, an [NiCl4]2− complex anion and a diethyl ether solvent molecule. Two 1,3-bis(diphenylphosphanyl)propane (dppp) ligands bridge two AuI atoms, forming a metallacycle in which each of the AuI atoms is coordinated in a slightly distorted linear environment by two P atoms. In the complex anion, the NiII atom is coordinated by four chloride ligands in a distorted tetrahedral geometry. The complex cation and the complex anion form a cation–anion pair through two Au...Cl contacts of 3.040 (1) and 3.021 (2) Å. One of the phenyl groups of the dppp ligand is disordered over two positions with equal occupancies. EN The title compound, [Au2(C27H26P2)2][NiCl4]·C4H10O, consists of a digold(I) complex cation, an [NiCl4]2− complex anion and a diethyl ether solvent molecule. Two 1,3-bis(diphenylphosphanyl)propane (dppp) ligands bridge two AuI atoms, forming a metallacycle in which each of the AuI atoms is coordinated in a slightly distorted linear environment by two P atoms. In the complex anion, the NiII atom is coordinated by four chloride ligands in a distorted tetrahedral geometry. The complex cation and the complex anion form a cation–anion pair through two Au...Cl contacts of 3.040 (1) and 3.021 (2) Å. One of the phenyl groups of the dppp ligand is disordered over two positions with equal occupancies. text/html Bis[μ-1,3-bis(diphenylphosphanyl)propane-κ2P:P′]digold(I) tetrachloridonickelate(II) diethyl ether monosolvate text 6 69 2013-05-22 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m339 m339 http://scripts.iucr.org/cgi-bin/paper?hy2625 In the title complex, [RuCl2(CH3CN)3(C18H15P)]·CH3CN, the coordination geometry of the RuII atom is distorted octahedral, defined by one P atom from a triphenylphosphane ligand, three N atoms from three acetonitrile ligands and two Cl atoms. The three acetronitile ligands linearly bind to the RuII atom, with Ru—N—C angles of 172.6 (2), 179.9 (2) and 171.4 (2)°. urn:issn:1600-5368 Yin, X.-F. Qin, Y. Shi, H.-T. Chen, Q. Zhang, Q.-F. 2013-05-25 doi:10.1107/S1600536813014128 International Union of Crystallography In the title complex, [RuCl2(CH3CN)3(C18H15P)]·CH3CN, the coordination geometry of the RuII atom is distorted octahedral, defined by one P atom from a triphenylphosphane ligand, three N atoms from three acetonitrile ligands and two Cl atoms. The three acetronitile ligands linearly bind to the RuII atom, with Ru—N—C angles of 172.6 (2), 179.9 (2) and 171.4 (2)°. EN In the title complex, [RuCl2(CH3CN)3(C18H15P)]·CH3CN, the coordination geometry of the RuII atom is distorted octahedral, defined by one P atom from a triphenylphosphane ligand, three N atoms from three acetonitrile ligands and two Cl atoms. The three acetronitile ligands linearly bind to the RuII atom, with Ru—N—C angles of 172.6 (2), 179.9 (2) and 171.4 (2)°. text/html Tris(acetonitrile-κN)dichlorido(triphenylphosphane-κP)ruthenium(II) acetonitrile monosolvate text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m340 m340 http://scripts.iucr.org/cgi-bin/paper?hy2626 In the title complex, [Ru(C6H14O2PS2)3], the coordination environment of the RuIII atom is distorted octahedral, defined by six S atoms from three S,S′-bidentate diisopropyl dithiophosphate ligands. The average Ru—S bond length is 2.41 (1) Å and the average S—Ru—S bite angle is 81.13 (19)°. urn:issn:1600-5368 Chao, G.-P. Wu, X. Shi, H.-T. Chen, Q. Zhang, Q.-F. 2013-05-25 doi:10.1107/S1600536813014141 International Union of Crystallography In the title complex, [Ru(C6H14O2PS2)3], the coordination environment of the RuIII atom is distorted octahedral, defined by six S atoms from three S,S′-bidentate diisopropyl dithiophosphate ligands. The average Ru—S bond length is 2.41 (1) Å and the average S—Ru—S bite angle is 81.13 (19)°. EN In the title complex, [Ru(C6H14O2PS2)3], the coordination environment of the RuIII atom is distorted octahedral, defined by six S atoms from three S,S′-bidentate diisopropyl dithiophosphate ligands. The average Ru—S bond length is 2.41 (1) Å and the average S—Ru—S bite angle is 81.13 (19)°. text/html Tris(diisopropyl dithiophosphato-κ2S,S′)ruthenium(III) text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m341 m341 http://scripts.iucr.org/cgi-bin/paper?xu5704 In the title coordination polymer, [Ag2Cl2(C10H8N2)(C18H15P)2]n, the AgI cation is coordinated by a 4,4′-bipyridine N atom, a triphenylphosphane P atom and two Cl− anions in a distorted tetrahedral geometry. The 4,4-bipyridine and Cl− anions bridge the AgI cations, forming polymeric chains running along [21-1]. In the crystal, weak C—H...Cl interactions link the polymeric chains into a three-dimensiona supramolecular architecture. urn:issn:1600-5368 Song, X.-M. Hu, F. Shi, H.-T. Chen, Q. Zhang, Q.-F. 2013-05-25 doi:10.1107/S160053681301413X International Union of Crystallography In the title coordination polymer, [Ag2Cl2(C10H8N2)(C18H15P)2]n, the AgI cation is coordinated by a 4,4′-bipyridine N atom, a triphenylphosphane P atom and two Cl− anions in a distorted tetrahedral geometry. The 4,4-bipyridine and Cl− anions bridge the AgI cations, forming polymeric chains running along [21-1]. In the crystal, weak C—H...Cl interactions link the polymeric chains into a three-dimensiona supramolecular architecture. EN In the title coordination polymer, [Ag2Cl2(C10H8N2)(C18H15P)2]n, the AgI cation is coordinated by a 4,4′-bipyridine N atom, a triphenylphosphane P atom and two Cl− anions in a distorted tetrahedral geometry. The 4,4-bipyridine and Cl− anions bridge the AgI cations, forming polymeric chains running along [21-1]. In the crystal, weak C—H...Cl interactions link the polymeric chains into a three-dimensiona supramolecular architecture. text/html catena-Poly[[(triphenylphosphane-κP)silver(I)]-μ-4,4′-bipyridine-κ2N:N′-[(triphenylphosphane-κP)silver(I)]-di-μ-chlorido] text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m342 m342 http://scripts.iucr.org/cgi-bin/paper?cv5390 The molecules of the title compound, C15H14N2O3, possesses crystallographically imposed twofold rotational symmetry, so the asymmetric unit contains one half-molecule. The fused-ring system deviates significantly from planarity; the planes of the five- and six-membered rings are twisted with respect to each other by 3.0 (1)°. In the crystal, weak C—H...O hydrogen bonds link molecules related by translation in [010] into chains. urn:issn:1600-5368 Haridharan, N. Ramkumar, V. 2013-05-04 doi:10.1107/S1600536813011380 International Union of Crystallography The molecules of the title compound, C15H14N2O3, possesses crystallographically imposed twofold rotational symmetry, so the asymmetric unit contains one half-molecule. The fused-ring system deviates significantly from planarity; the planes of the five- and six-membered rings are twisted with respect to each other by 3.0 (1)°. In the crystal, weak C—H...O hydrogen bonds link molecules related by translation in [010] into chains. EN The molecules of the title compound, C15H14N2O3, possesses crystallographically imposed twofold rotational symmetry, so the asymmetric unit contains one half-molecule. The fused-ring system deviates significantly from planarity; the planes of the five- and six-membered rings are twisted with respect to each other by 3.0 (1)°. In the crystal, weak C—H...O hydrogen bonds link molecules related by translation in [010] into chains. text/html 1,3-Bis(2-methylprop-2-enoyl)-1H-benzimidazol-2(3H)-one text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o818 o818 http://scripts.iucr.org/cgi-bin/paper?xu5699 In the title compound, C18H18O4, the planes of the benzene rings are twisted by 81.60 (5)°. In the crystal, weak C—H...O hydrogen bonds link the molecules into supramolecular chains extending along the a axis. urn:issn:1600-5368 Pichika, M.R. Yew, B.K. Ng, S.W. 2013-05-04 doi:10.1107/S1600536813011458 International Union of Crystallography In the title compound, C18H18O4, the planes of the benzene rings are twisted by 81.60 (5)°. In the crystal, weak C—H...O hydrogen bonds link the molecules into supramolecular chains extending along the a axis. EN In the title compound, C18H18O4, the planes of the benzene rings are twisted by 81.60 (5)°. In the crystal, weak C—H...O hydrogen bonds link the molecules into supramolecular chains extending along the a axis. text/html 2-Methoxy-4-(prop-2-en-1-yl)phenyl 4-methoxybenzoate text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o819 o819 http://scripts.iucr.org/cgi-bin/paper?ld2102 In the title compound, C21H14FIO2S, the dihedral angles between the mean plane [r.m.s. deviation = 0.007 (1) Å] of the benzofuran fragment and the pendant 4-fluorophenyl and phenyl rings are 3.66 (7) and 82.37 (6)°, respectively. In the crystal, molecules are linked by pairs of C—H...I hydrogen bonds into centrosymmetric dimers, which are further packed into stacks along the b axis by C—H...O hydrogen bonds. In addition, the stacked molecules exhibit inversion-related S...O contacts [2.9627 (14) Å] involving the sulfinyl groups. urn:issn:1600-5368 Choi, H.D. Seo, P.J. Lee, U. 2013-05-04 doi:10.1107/S1600536813011793 International Union of Crystallography In the title compound, C21H14FIO2S, the dihedral angles between the mean plane [r.m.s. deviation = 0.007 (1) Å] of the benzofuran fragment and the pendant 4-fluorophenyl and phenyl rings are 3.66 (7) and 82.37 (6)°, respectively. In the crystal, molecules are linked by pairs of C—H...I hydrogen bonds into centrosymmetric dimers, which are further packed into stacks along the b axis by C—H...O hydrogen bonds. In addition, the stacked molecules exhibit inversion-related S...O contacts [2.9627 (14) Å] involving the sulfinyl groups. EN In the title compound, C21H14FIO2S, the dihedral angles between the mean plane [r.m.s. deviation = 0.007 (1) Å] of the benzofuran fragment and the pendant 4-fluorophenyl and phenyl rings are 3.66 (7) and 82.37 (6)°, respectively. In the crystal, molecules are linked by pairs of C—H...I hydrogen bonds into centrosymmetric dimers, which are further packed into stacks along the b axis by C—H...O hydrogen bonds. In addition, the stacked molecules exhibit inversion-related S...O contacts [2.9627 (14) Å] involving the sulfinyl groups. text/html 2-(4-Fluorophenyl)-5-iodo-7-methyl-3-phenylsulfinyl-1-benzofuran text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o820 o820 http://scripts.iucr.org/cgi-bin/paper?yk2091 In the title compound, C17H15FO2S, the benzofuran ring system, being essentially planar, with an r.m.s. deviation from the least-squares plane of 0.009 (2) Å, makes a dihedral angle of 79.02 (5)° with the plane of the 2-fluorophenyl group. In the crystal, molecules are linked by pairs of weak C—H...O hydrogen bonds into centrosymmetric dimers. urn:issn:1600-5368 Choi, H.D. Seo, P.J. Lee, U. 2013-05-04 doi:10.1107/S1600536813011495 International Union of Crystallography In the title compound, C17H15FO2S, the benzofuran ring system, being essentially planar, with an r.m.s. deviation from the least-squares plane of 0.009 (2) Å, makes a dihedral angle of 79.02 (5)° with the plane of the 2-fluorophenyl group. In the crystal, molecules are linked by pairs of weak C—H...O hydrogen bonds into centrosymmetric dimers. EN In the title compound, C17H15FO2S, the benzofuran ring system, being essentially planar, with an r.m.s. deviation from the least-squares plane of 0.009 (2) Å, makes a dihedral angle of 79.02 (5)° with the plane of the 2-fluorophenyl group. In the crystal, molecules are linked by pairs of weak C—H...O hydrogen bonds into centrosymmetric dimers. text/html 3-(2-Fluorophenylsulfinyl)-2,5,7-trimethyl-1-benzofuran text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o821 o821 http://scripts.iucr.org/cgi-bin/paper?bg2503 In the title compound, C36H30N4O3, the quinoxaline–indene system is roughly planar, with a maximum deviation from the mean plane of 0.218 Å for the C atom shared with the central pyrrolidine ring. This latter ring forms dihedral angles of 84.54 (7) and 83.91 (8)° with the quinoxaline–indene system and the indole ring, respectively. The central pyrrolidine ring has an envelope conformation with the N atom as the flap, while the pyrrolidine and five-membered rings of the indole group adopt twisted conformation and envelope (with the C atom bearing the quinoxaline–indene system as the flap) conformations, respectively. In the crystal, molecules are linked via weak C—H...N hydrogen bonds, forming a chain running along [100]. urn:issn:1600-5368 Kannan, P.S. Lanka, S. Thennarasu, S. Govindan, E. SubbiahPandi, A. 2013-05-04 doi:10.1107/S1600536813011525 International Union of Crystallography In the title compound, C36H30N4O3, the quinoxaline–indene system is roughly planar, with a maximum deviation from the mean plane of 0.218 Å for the C atom shared with the central pyrrolidine ring. This latter ring forms dihedral angles of 84.54 (7) and 83.91 (8)° with the quinoxaline–indene system and the indole ring, respectively. The central pyrrolidine ring has an envelope conformation with the N atom as the flap, while the pyrrolidine and five-membered rings of the indole group adopt twisted conformation and envelope (with the C atom bearing the quinoxaline–indene system as the flap) conformations, respectively. In the crystal, molecules are linked via weak C—H...N hydrogen bonds, forming a chain running along [100]. EN In the title compound, C36H30N4O3, the quinoxaline–indene system is roughly planar, with a maximum deviation from the mean plane of 0.218 Å for the C atom shared with the central pyrrolidine ring. This latter ring forms dihedral angles of 84.54 (7) and 83.91 (8)° with the quinoxaline–indene system and the indole ring, respectively. The central pyrrolidine ring has an envelope conformation with the N atom as the flap, while the pyrrolidine and five-membered rings of the indole group adopt twisted conformation and envelope (with the C atom bearing the quinoxaline–indene system as the flap) conformations, respectively. In the crystal, molecules are linked via weak C—H...N hydrogen bonds, forming a chain running along [100]. text/html Ethyl 1′′-benzyl-1′-methyl-2′′-oxodispiro[indeno[1,2-b]quinoxaline-11,3′-pyrrolidine-2′,3′′-indoline]-4′-carboxylate text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o822 o822 http://scripts.iucr.org/cgi-bin/paper?su2581 In the title compound, C27H19ClFN3O3, the pyrazole ring has a twist conformation and the six-membered ring to which it is fused has a screw-boat conformation. The mean plane of the pyrazole ring is inclined to the 2-methylindoline ring by 85.03 (9) and by 28.17 (8)° to the mean plane of the isoquinoline ring system. In the crystal, molecules are linked by pairs of C—H...F hydrogen bonds, forming inversion dimers. These dimers are linked via C—H...O hydrogen bonds, forming a two-dimensional network lying parallel to (10-1). urn:issn:1600-5368 Kannan, P.S. Yuvaraj, P.S. Reddy, B.S.R. Raja, R. SubbiahPandi, A. 2013-05-04 doi:10.1107/S1600536813011549 International Union of Crystallography In the title compound, C27H19ClFN3O3, the pyrazole ring has a twist conformation and the six-membered ring to which it is fused has a screw-boat conformation. The mean plane of the pyrazole ring is inclined to the 2-methylindoline ring by 85.03 (9) and by 28.17 (8)° to the mean plane of the isoquinoline ring system. In the crystal, molecules are linked by pairs of C—H...F hydrogen bonds, forming inversion dimers. These dimers are linked via C—H...O hydrogen bonds, forming a two-dimensional network lying parallel to (10-1). EN In the title compound, C27H19ClFN3O3, the pyrazole ring has a twist conformation and the six-membered ring to which it is fused has a screw-boat conformation. The mean plane of the pyrazole ring is inclined to the 2-methylindoline ring by 85.03 (9) and by 28.17 (8)° to the mean plane of the isoquinoline ring system. In the crystal, molecules are linked by pairs of C—H...F hydrogen bonds, forming inversion dimers. These dimers are linked via C—H...O hydrogen bonds, forming a two-dimensional network lying parallel to (10-1). text/html Methyl (3S,10b'S)-5-chloro-9′-fluoro-1-methyl-2-oxo-5′-phenyl-10b'H-spiro[indoline-3,1′-pyrazolo[3,2-a]isoquinoline]-2′-carboxylate text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o823 o824 http://scripts.iucr.org/cgi-bin/paper?sj5312 In the title compound, C22H20ClN3O4, the central pyrrolidine ring adopts an envelope conformation on the N atom. The indolinone systems are individually roughly planar, with maximum deviations from their mean planes of 0.130 Å for the spiro C atom of the indolinone unit and 0.172 Å for the carbonyl C atom of the 5-chloro-1-methylindolinone unit. They make dihedral angles of 77.7 (8) and 86.1 (8)° with the mean plane through the central pyrrolidine ring. In the crystal, molecules are linked by N—H...O hydrogen bonds supported by C—H...O contacts into chains along the ab diagonal. The structure also features C—H...O hydrogen bonds, forming R22(8) and R22(16) rings and generating a three-dimensional array. urn:issn:1600-5368 Kannan, P.S. Yuvaraj, P.S. Manivannan, K. Reddy, B.S.R. SubbiahPandi, A. 2013-05-04 doi:10.1107/S1600536813011501 International Union of Crystallography In the title compound, C22H20ClN3O4, the central pyrrolidine ring adopts an envelope conformation on the N atom. The indolinone systems are individually roughly planar, with maximum deviations from their mean planes of 0.130 Å for the spiro C atom of the indolinone unit and 0.172 Å for the carbonyl C atom of the 5-chloro-1-methylindolinone unit. They make dihedral angles of 77.7 (8) and 86.1 (8)° with the mean plane through the central pyrrolidine ring. In the crystal, molecules are linked by N—H...O hydrogen bonds supported by C—H...O contacts into chains along the ab diagonal. The structure also features C—H...O hydrogen bonds, forming R22(8) and R22(16) rings and generating a three-dimensional array. EN In the title compound, C22H20ClN3O4, the central pyrrolidine ring adopts an envelope conformation on the N atom. The indolinone systems are individually roughly planar, with maximum deviations from their mean planes of 0.130 Å for the spiro C atom of the indolinone unit and 0.172 Å for the carbonyl C atom of the 5-chloro-1-methylindolinone unit. They make dihedral angles of 77.7 (8) and 86.1 (8)° with the mean plane through the central pyrrolidine ring. In the crystal, molecules are linked by N—H...O hydrogen bonds supported by C—H...O contacts into chains along the ab diagonal. The structure also features C—H...O hydrogen bonds, forming R22(8) and R22(16) rings and generating a three-dimensional array. text/html Methyl 5′′-chloro-1′,1′′-dimethyl-2,2′′-dioxodispiro[indoline-3,2′-pyrrolidine-3′,3′′-indoline]-4′-carboxylate text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o825 o826 http://scripts.iucr.org/cgi-bin/paper?bh2476 The asymmetric unit of the title compound, C3H6N6·2C6H5NO3, contains one melamine and two 3-nitrophenol molecules. The mean planes of the 3-nitrophenol molecules are almost orthogonal to the plane of melamine, making dihedral angles of 82.77 (4) and 88.36 (5)°. In the crystal, molecules are linked via O—H...N, N—H...N and N—H...O hydrogen bonds, forming a three-dimensional network. The crystal also features weak C—H...π and π–π interactions [centroid–centroid distance = 3.9823 (9) Å]. urn:issn:1600-5368 Sangeetha, V. Kanagathara, N. Chakkaravarthi, G. Marchewka, M.K. Anbalagan, G. 2013-05-04 doi:10.1107/S1600536813011148 International Union of Crystallography The asymmetric unit of the title compound, C3H6N6·2C6H5NO3, contains one melamine and two 3-nitrophenol molecules. The mean planes of the 3-nitrophenol molecules are almost orthogonal to the plane of melamine, making dihedral angles of 82.77 (4) and 88.36 (5)°. In the crystal, molecules are linked via O—H...N, N—H...N and N—H...O hydrogen bonds, forming a three-dimensional network. The crystal also features weak C—H...π and π–π interactions [centroid–centroid distance = 3.9823 (9) Å]. EN The asymmetric unit of the title compound, C3H6N6·2C6H5NO3, contains one melamine and two 3-nitrophenol molecules. The mean planes of the 3-nitrophenol molecules are almost orthogonal to the plane of melamine, making dihedral angles of 82.77 (4) and 88.36 (5)°. In the crystal, molecules are linked via O—H...N, N—H...N and N—H...O hydrogen bonds, forming a three-dimensional network. The crystal also features weak C—H...π and π–π interactions [centroid–centroid distance = 3.9823 (9) Å]. text/html 3-Nitrophenol–1,3,5-triazine-2,4,6-triamine (2/1) text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o827 o827 http://scripts.iucr.org/cgi-bin/paper?fb2283 The title compound, C31H22N2, crystallizes with two symmetry-independent molecules in the asymmetric unit. The molecules have slightly different conformations, the dihedral angles between the central phenyl ring and the carbazolyl groups being 56.29 (4) and 59.57 (4)° in one molecule and 48.71 (4) and 65.47 (4)° in the other. In the crystal, molecules are linked by weak C—H...π and π–π [centroid–centroid distances = 3.7698 (10), 3.8292 (9), 3.9429 (10) and 3.9431 (10) Å]. urn:issn:1600-5368 Kim, J.E. Kim, J.H. Sim, W. Lee, J.Y. 2013-05-04 doi:10.1107/S1600536813011641 International Union of Crystallography The title compound, C31H22N2, crystallizes with two symmetry-independent molecules in the asymmetric unit. The molecules have slightly different conformations, the dihedral angles between the central phenyl ring and the carbazolyl groups being 56.29 (4) and 59.57 (4)° in one molecule and 48.71 (4) and 65.47 (4)° in the other. In the crystal, molecules are linked by weak C—H...π and π–π [centroid–centroid distances = 3.7698 (10), 3.8292 (9), 3.9429 (10) and 3.9431 (10) Å]. EN The title compound, C31H22N2, crystallizes with two symmetry-independent molecules in the asymmetric unit. The molecules have slightly different conformations, the dihedral angles between the central phenyl ring and the carbazolyl groups being 56.29 (4) and 59.57 (4)° in one molecule and 48.71 (4) and 65.47 (4)° in the other. In the crystal, molecules are linked by weak C—H...π and π–π [centroid–centroid distances = 3.7698 (10), 3.8292 (9), 3.9429 (10) and 3.9431 (10) Å]. text/html 9-[3-(Carbazol-9-yl)-5-methylphenyl]carbazole text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o828 o828 http://scripts.iucr.org/cgi-bin/paper?rz5060 The fused pyrazole and pyrimidine rings in the title compound, C22H19BrN4O, are almost coplanar, their planes being inclined to one another by 2.08 (13)°. The dihedral angles formed by the mean plane of the fused ring system and the phenyl and benzene rings are 16.21 (4) and 82.84 (4)°, respectively. An intramolecular N—H...N hydrogen bond is observed. In the crystal, molecules form inversion dimers via pairs of C—H...O hydrogen bonds. π–π interactions, with centroid–centroid distances of 3.4916 (9) Å, connect the dimers into a three-dimensional network. urn:issn:1600-5368 Bassoude, I. Berteina-Raboin, S. Essassi, E.M. Guillaumet, G. El Ammari, L. 2013-05-04 doi:10.1107/S1600536813011811 International Union of Crystallography The fused pyrazole and pyrimidine rings in the title compound, C22H19BrN4O, are almost coplanar, their planes being inclined to one another by 2.08 (13)°. The dihedral angles formed by the mean plane of the fused ring system and the phenyl and benzene rings are 16.21 (4) and 82.84 (4)°, respectively. An intramolecular N—H...N hydrogen bond is observed. In the crystal, molecules form inversion dimers via pairs of C—H...O hydrogen bonds. π–π interactions, with centroid–centroid distances of 3.4916 (9) Å, connect the dimers into a three-dimensional network. EN The fused pyrazole and pyrimidine rings in the title compound, C22H19BrN4O, are almost coplanar, their planes being inclined to one another by 2.08 (13)°. The dihedral angles formed by the mean plane of the fused ring system and the phenyl and benzene rings are 16.21 (4) and 82.84 (4)°, respectively. An intramolecular N—H...N hydrogen bond is observed. In the crystal, molecules form inversion dimers via pairs of C—H...O hydrogen bonds. π–π interactions, with centroid–centroid distances of 3.4916 (9) Å, connect the dimers into a three-dimensional network. text/html N-(2-Bromo-4-methylphenyl)-2-(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidin-7-yl)acetamide text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o829 o829 http://scripts.iucr.org/cgi-bin/paper?tk5222 The title compound, C16H22Cl2O, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The molecule is built up from fused six- and seven-membered rings and an additional three-membered ring arising from the reaction of himachalene with dichlorocarbene. The six-membered ring has an envelope conformation, with the C atom belonging to the three-membered ring forming the flap, whereas the seven-membered ring displays a screw-boat conformation; the dihedral angle between the rings (all atoms) is 59.65 (14)°. urn:issn:1600-5368 Ourhriss, N. Benharref, A. Oukhrib, A. Daran, J.-C. Berraho, M. 2013-05-04 doi:10.1107/S1600536813011781 International Union of Crystallography The title compound, C16H22Cl2O, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The molecule is built up from fused six- and seven-membered rings and an additional three-membered ring arising from the reaction of himachalene with dichlorocarbene. The six-membered ring has an envelope conformation, with the C atom belonging to the three-membered ring forming the flap, whereas the seven-membered ring displays a screw-boat conformation; the dihedral angle between the rings (all atoms) is 59.65 (14)°. EN The title compound, C16H22Cl2O, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The molecule is built up from fused six- and seven-membered rings and an additional three-membered ring arising from the reaction of himachalene with dichlorocarbene. The six-membered ring has an envelope conformation, with the C atom belonging to the three-membered ring forming the flap, whereas the seven-membered ring displays a screw-boat conformation; the dihedral angle between the rings (all atoms) is 59.65 (14)°. text/html (1S,3R,8R)-2,2-Dichloro-3,7,7,10-tetramethyltricyclo[6.4.0.01,3]dodec-9-en-11-one text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o830 o830 http://scripts.iucr.org/cgi-bin/paper?sj5318 In the title molecule, C23H14N2O2, the atoms in the carbazole unit deviate from planarity [maximum deviation from mean plane = 0.1018 (8) Å]. The pyrrole ring makes dihedral angles of 4.44 (5), 3.84 (5), 2.18 (5) and 56.44 (5)° with the pyran, fused benzene rings and phenyl ring, respectively. In the crystal, pairs of N—H...O hydrogen bonds generate R22(14) loops and a C—H...N interaction is also found. Molecules are further linked by a number of π–π interactions [centroid–centroid distances vary from 3.5702 (5) to 3.7068 (6) Å], forming a three-dimensional network. urn:issn:1600-5368 Thiruvalluvar, A. Yamuna, E. Archana, R. Rajendra Prasad, K.J. Butcher, R.J. 2013-05-04 doi:10.1107/S1600536813011823 International Union of Crystallography In the title molecule, C23H14N2O2, the atoms in the carbazole unit deviate from planarity [maximum deviation from mean plane = 0.1018 (8) Å]. The pyrrole ring makes dihedral angles of 4.44 (5), 3.84 (5), 2.18 (5) and 56.44 (5)° with the pyran, fused benzene rings and phenyl ring, respectively. In the crystal, pairs of N—H...O hydrogen bonds generate R22(14) loops and a C—H...N interaction is also found. Molecules are further linked by a number of π–π interactions [centroid–centroid distances vary from 3.5702 (5) to 3.7068 (6) Å], forming a three-dimensional network. EN In the title molecule, C23H14N2O2, the atoms in the carbazole unit deviate from planarity [maximum deviation from mean plane = 0.1018 (8) Å]. The pyrrole ring makes dihedral angles of 4.44 (5), 3.84 (5), 2.18 (5) and 56.44 (5)° with the pyran, fused benzene rings and phenyl ring, respectively. In the crystal, pairs of N—H...O hydrogen bonds generate R22(14) loops and a C—H...N interaction is also found. Molecules are further linked by a number of π–π interactions [centroid–centroid distances vary from 3.5702 (5) to 3.7068 (6) Å], forming a three-dimensional network. text/html 10-Methyl-2-oxo-4-phenyl-2,11-dihydropyrano[2,3-a]carbazole-3-carbonitrile text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o831 o831 http://scripts.iucr.org/cgi-bin/paper?hg5312 In the title compound, C13H8Cl3NO4S, the aromatic rings are oriented at a dihedral angle of 68.94 (1)° and the molecule adopts a V-shape. An intramolecular N—H...O interaction generates a six-membered S(6) ring motif. In the crystal, pairs of O—H...O hydrogen bonds involving the carboxy group link the molecules into inversion dimers with an R22(8) motif. N—H...O and non-classical C—H...O interactions connect the molecules, forming sheets propagating in (100). urn:issn:1600-5368 Munir, A. Mubashar-ur-Rehman, H. Asiri, A.M. Khan, I.U. Arshad, M.N. 2013-05-04 doi:10.1107/S1600536813011574 International Union of Crystallography In the title compound, C13H8Cl3NO4S, the aromatic rings are oriented at a dihedral angle of 68.94 (1)° and the molecule adopts a V-shape. An intramolecular N—H...O interaction generates a six-membered S(6) ring motif. In the crystal, pairs of O—H...O hydrogen bonds involving the carboxy group link the molecules into inversion dimers with an R22(8) motif. N—H...O and non-classical C—H...O interactions connect the molecules, forming sheets propagating in (100). EN In the title compound, C13H8Cl3NO4S, the aromatic rings are oriented at a dihedral angle of 68.94 (1)° and the molecule adopts a V-shape. An intramolecular N—H...O interaction generates a six-membered S(6) ring motif. In the crystal, pairs of O—H...O hydrogen bonds involving the carboxy group link the molecules into inversion dimers with an R22(8) motif. N—H...O and non-classical C—H...O interactions connect the molecules, forming sheets propagating in (100). text/html 2-Chloro-6-(2,3-dichlorobenzenesulfonamido)benzoic acid text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o832 o832 http://scripts.iucr.org/cgi-bin/paper?ld2092 The title polycyclic alkaloid, C22H26N2O3, an indole derivative obtained from Melodinus yunnanensis, comprises three chiral C atoms and crystallizes as a racemate. Its seven-membered heterocyclic ring has a twisted conformation, with the N atom within the plane of the indole moiety and with two adjacent C atoms deviating in opposite directions from its plane by 0.756 (3) (methylene C) and −0.802 (3) Å (methine C). In the crystal, pairs of N—H...O hydrogen bonds connect the molecules into centrosymmetric dimers. urn:issn:1600-5368 Wang, D.-L. Cai, X.-H. Huang, P. Huang, H.-P. 2013-05-04 doi:10.1107/S1600536813011604 International Union of Crystallography The title polycyclic alkaloid, C22H26N2O3, an indole derivative obtained from Melodinus yunnanensis, comprises three chiral C atoms and crystallizes as a racemate. Its seven-membered heterocyclic ring has a twisted conformation, with the N atom within the plane of the indole moiety and with two adjacent C atoms deviating in opposite directions from its plane by 0.756 (3) (methylene C) and −0.802 (3) Å (methine C). In the crystal, pairs of N—H...O hydrogen bonds connect the molecules into centrosymmetric dimers. EN The title polycyclic alkaloid, C22H26N2O3, an indole derivative obtained from Melodinus yunnanensis, comprises three chiral C atoms and crystallizes as a racemate. Its seven-membered heterocyclic ring has a twisted conformation, with the N atom within the plane of the indole moiety and with two adjacent C atoms deviating in opposite directions from its plane by 0.756 (3) (methylene C) and −0.802 (3) Å (methine C). In the crystal, pairs of N—H...O hydrogen bonds connect the molecules into centrosymmetric dimers. text/html 15-Methoxy-14,15-dihydroandranginine text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o833 o833 http://scripts.iucr.org/cgi-bin/paper?kp2449 In the title compound, C19H17BrO3, the ring skeleton is located on a crystallographic mirror plane; two C atoms of the cyclohexene ring are disordered over the two locations to satisfy the preferred ring conformation. In the crystal, C—H...O hydrogen bonds link the molecules into chains along the a axis. π–π stacking interactions between benzoquinone rings, with a centroid–centroid distance of 3.7225 (4) Å, are also observed, which connect the chains into a two-dimensional networkparallel to the ab plane. urn:issn:1600-5368 Fan, C.-P. Yin, W.-P. Cao, X.-X. Yao, J.-C. 2013-05-04 doi:10.1107/S1600536813011483 International Union of Crystallography In the title compound, C19H17BrO3, the ring skeleton is located on a crystallographic mirror plane; two C atoms of the cyclohexene ring are disordered over the two locations to satisfy the preferred ring conformation. In the crystal, C—H...O hydrogen bonds link the molecules into chains along the a axis. π–π stacking interactions between benzoquinone rings, with a centroid–centroid distance of 3.7225 (4) Å, are also observed, which connect the chains into a two-dimensional networkparallel to the ab plane. EN In the title compound, C19H17BrO3, the ring skeleton is located on a crystallographic mirror plane; two C atoms of the cyclohexene ring are disordered over the two locations to satisfy the preferred ring conformation. In the crystal, C—H...O hydrogen bonds link the molecules into chains along the a axis. π–π stacking interactions between benzoquinone rings, with a centroid–centroid distance of 3.7225 (4) Å, are also observed, which connect the chains into a two-dimensional networkparallel to the ab plane. text/html 2-Bromo-1,6,6-trimethyl-6,7,8,9-tetrahydrophenanthro[1,2-b]furan-10,11-dione text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o834 o834 http://scripts.iucr.org/cgi-bin/paper?hb7075 In the crystal of the title hydrated molecular salt, C8H12NO+·Cl−·H2O, the water molecule makes two O—H...Cl hydrogen bonds, generating [010] zigzag chains of alternating water molecules and chloride ions. The cation is bonded to the chain by an O—H...O hydrogen bond and two weak C—H...Cl interactions. Weak aromatic π–π stacking [centroid–centroid separation = 3.5175 (15) Å] occurs between the chains. urn:issn:1600-5368 Seethalakshmi, T. Manivannan, S. Dhanuskodi, S. Lynch, D.E. Thamotharan, S. 2013-05-04 doi:10.1107/S1600536813011616 International Union of Crystallography In the crystal of the title hydrated molecular salt, C8H12NO+·Cl−·H2O, the water molecule makes two O—H...Cl hydrogen bonds, generating [010] zigzag chains of alternating water molecules and chloride ions. The cation is bonded to the chain by an O—H...O hydrogen bond and two weak C—H...Cl interactions. Weak aromatic π–π stacking [centroid–centroid separation = 3.5175 (15) Å] occurs between the chains. EN In the crystal of the title hydrated molecular salt, C8H12NO+·Cl−·H2O, the water molecule makes two O—H...Cl hydrogen bonds, generating [010] zigzag chains of alternating water molecules and chloride ions. The cation is bonded to the chain by an O—H...O hydrogen bond and two weak C—H...Cl interactions. Weak aromatic π–π stacking [centroid–centroid separation = 3.5175 (15) Å] occurs between the chains. text/html 4-Hydroxy-1,2,6-trimethylpyridinium chloride monohydrate text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o835 o836 http://scripts.iucr.org/cgi-bin/paper?yk2093 In the crystal of the title compound, C7H9N3O4, molecules are linked by weak C—H...O hydrogen bonds into chains along the a-axis direction. The dihedral angle between the ring and the nitro group is 3.03 (6), while that between the ring and the acetate group is 85.01 (3)°. urn:issn:1600-5368 Zama, S. Bouraiou, A. Bouacida, S. Roisnel, T. Belfaitah, A. 2013-05-04 doi:10.1107/S1600536813011914 International Union of Crystallography In the crystal of the title compound, C7H9N3O4, molecules are linked by weak C—H...O hydrogen bonds into chains along the a-axis direction. The dihedral angle between the ring and the nitro group is 3.03 (6), while that between the ring and the acetate group is 85.01 (3)°. EN In the crystal of the title compound, C7H9N3O4, molecules are linked by weak C—H...O hydrogen bonds into chains along the a-axis direction. The dihedral angle between the ring and the nitro group is 3.03 (6), while that between the ring and the acetate group is 85.01 (3)°. text/html Methyl 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetate text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o837 o838 http://scripts.iucr.org/cgi-bin/paper?is5268 The title salt, C13H11N2O2+·C6H2N3O7−, is the unexpected product of a domino reaction of 3-cyanomethyl-1-methylimidazolium chloride with salicylic aldehyde in the presence of picric acid. In the cation, the 1H-imidazole ring is twisted by 63.2 (1)° from the 2H-chromen plane. In the crystal, cations and anions are alternately stacked along the a axis through π–π stacking interactions between the almost parallel aromatic rings [centroid–centroid distances = 3.458 (2) and 3.678 (2) Å]. The stacks are further linked by C—H...O hydrogen bonds into a two-tier layer parallel to (001). urn:issn:1600-5368 Tuyen, N.V. Anh, L.T. Festa, A.A. Voskressensky, L.G. Khrustalev, V.N. 2013-05-04 doi:10.1107/S1600536813011690 International Union of Crystallography The title salt, C13H11N2O2+·C6H2N3O7−, is the unexpected product of a domino reaction of 3-cyanomethyl-1-methylimidazolium chloride with salicylic aldehyde in the presence of picric acid. In the cation, the 1H-imidazole ring is twisted by 63.2 (1)° from the 2H-chromen plane. In the crystal, cations and anions are alternately stacked along the a axis through π–π stacking interactions between the almost parallel aromatic rings [centroid–centroid distances = 3.458 (2) and 3.678 (2) Å]. The stacks are further linked by C—H...O hydrogen bonds into a two-tier layer parallel to (001). EN The title salt, C13H11N2O2+·C6H2N3O7−, is the unexpected product of a domino reaction of 3-cyanomethyl-1-methylimidazolium chloride with salicylic aldehyde in the presence of picric acid. In the cation, the 1H-imidazole ring is twisted by 63.2 (1)° from the 2H-chromen plane. In the crystal, cations and anions are alternately stacked along the a axis through π–π stacking interactions between the almost parallel aromatic rings [centroid–centroid distances = 3.458 (2) and 3.678 (2) Å]. The stacks are further linked by C—H...O hydrogen bonds into a two-tier layer parallel to (001). text/html 1-Methyl-3-(2-oxo-2H-chromen-3-yl)-1H-imidazol-3-ium picrate text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o839 o839 http://scripts.iucr.org/cgi-bin/paper?jj2162 In the title compound, C28H24F6N2O3, the mean plane of the central pyrazoline ring forms dihedral angles of 2.08 (9) and 69.02 (16)° with the 2-benzyloxy-6-hydroxy-4-methylphenyl and 3,5-bis(trifluoromethyl)phenyl rings, respectively. The dihedral angle between the mean planes of the pyrazoline and 3,5-bis(trifluoromethyl)phenyl rings is 68.97 (9)°. An intramolecular O—H...N hydrogen bond is observed, which forms an S(6) graph-set motif. In the crystal, pairs of weak C—H...F halogen interactions link the molecules into inversion dimers while molecular chains along [100] are formed by C—H...O contacts. urn:issn:1600-5368 Patel, U.H. Gandhi, S.A. Barot, V.M. Varma, N.V.S. 2013-05-04 doi:10.1107/S160053681301180X International Union of Crystallography In the title compound, C28H24F6N2O3, the mean plane of the central pyrazoline ring forms dihedral angles of 2.08 (9) and 69.02 (16)° with the 2-benzyloxy-6-hydroxy-4-methylphenyl and 3,5-bis(trifluoromethyl)phenyl rings, respectively. The dihedral angle between the mean planes of the pyrazoline and 3,5-bis(trifluoromethyl)phenyl rings is 68.97 (9)°. An intramolecular O—H...N hydrogen bond is observed, which forms an S(6) graph-set motif. In the crystal, pairs of weak C—H...F halogen interactions link the molecules into inversion dimers while molecular chains along [100] are formed by C—H...O contacts. EN In the title compound, C28H24F6N2O3, the mean plane of the central pyrazoline ring forms dihedral angles of 2.08 (9) and 69.02 (16)° with the 2-benzyloxy-6-hydroxy-4-methylphenyl and 3,5-bis(trifluoromethyl)phenyl rings, respectively. The dihedral angle between the mean planes of the pyrazoline and 3,5-bis(trifluoromethyl)phenyl rings is 68.97 (9)°. An intramolecular O—H...N hydrogen bond is observed, which forms an S(6) graph-set motif. In the crystal, pairs of weak C—H...F halogen interactions link the molecules into inversion dimers while molecular chains along [100] are formed by C—H...O contacts. text/html 1-[3-(2-Benzyloxy-6-hydroxy-4-methylphenyl)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-1-yl]propane-1-one text 6 69 2013-05-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o840 o840 http://scripts.iucr.org/cgi-bin/paper?su2582 The title salt, C5H6N3O2+·C2F3O2−, crystallizes with two cations and two anions in the asymmetric unit. In the crystal, the acetate and pyridine groups are linked by a pair of N—H...O hydrogen bonds, forming loops described by the graph-set motif R22(8). These loops are linked via N—H...O hydrogen bonds, forming chains along [001]. The chains are in turn linked by C—H...O and C—H...F hydrogen bonds, generating a three-dimensional supramolecular network. In both anions, the O and F atoms are disordered over two sites, with occupancy ratios of 0.852 (3):0.148 (3) and 0.851 (3):0.149 (3). urn:issn:1600-5368 Jovita, J.V. Sathya, S. Usha, G. Vasanthi, R. Ezhilarasi, K.S. 2013-05-11 doi:10.1107/S1600536813011896 International Union of Crystallography The title salt, C5H6N3O2+·C2F3O2−, crystallizes with two cations and two anions in the asymmetric unit. In the crystal, the acetate and pyridine groups are linked by a pair of N—H...O hydrogen bonds, forming loops described by the graph-set motif R22(8). These loops are linked via N—H...O hydrogen bonds, forming chains along [001]. The chains are in turn linked by C—H...O and C—H...F hydrogen bonds, generating a three-dimensional supramolecular network. In both anions, the O and F atoms are disordered over two sites, with occupancy ratios of 0.852 (3):0.148 (3) and 0.851 (3):0.149 (3). EN The title salt, C5H6N3O2+·C2F3O2−, crystallizes with two cations and two anions in the asymmetric unit. In the crystal, the acetate and pyridine groups are linked by a pair of N—H...O hydrogen bonds, forming loops described by the graph-set motif R22(8). These loops are linked via N—H...O hydrogen bonds, forming chains along [001]. The chains are in turn linked by C—H...O and C—H...F hydrogen bonds, generating a three-dimensional supramolecular network. In both anions, the O and F atoms are disordered over two sites, with occupancy ratios of 0.852 (3):0.148 (3) and 0.851 (3):0.149 (3). text/html 2-Amino-5-nitropyridinium trifluoroacetate text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o841 o842 http://scripts.iucr.org/cgi-bin/paper?lr2104 In the title molecular salt, C6H10N22+·2ClO4−, the Cl—O bond lengths [anion 1: 1.369 (3)–1.415 (3); anion 2: 1.420 (2)–1.441 (2) Å] and the O—Cl—O angles [anion 1: 105.4 (2)–111.8 (4); anion 2: 107.8 (1)–110.3 (1)°] indicate a slight distortion of the perchlorate anions from regular tetrahedral symmetry. In the crystal, the components are linked into columns along the a-axis direction via N—H...O and C—H...O hydrogen bonds, with stacks of the organic molecules being surrounded by stacks of perchlorate anions. urn:issn:1600-5368 Bayar, I. Kefi, R. Sidonio Pereira da Silva, P. Ramos Silva, M. Ben Nasr, C. 2013-05-11 doi:10.1107/S1600536813012038 International Union of Crystallography In the title molecular salt, C6H10N22+·2ClO4−, the Cl—O bond lengths [anion 1: 1.369 (3)–1.415 (3); anion 2: 1.420 (2)–1.441 (2) Å] and the O—Cl—O angles [anion 1: 105.4 (2)–111.8 (4); anion 2: 107.8 (1)–110.3 (1)°] indicate a slight distortion of the perchlorate anions from regular tetrahedral symmetry. In the crystal, the components are linked into columns along the a-axis direction via N—H...O and C—H...O hydrogen bonds, with stacks of the organic molecules being surrounded by stacks of perchlorate anions. EN In the title molecular salt, C6H10N22+·2ClO4−, the Cl—O bond lengths [anion 1: 1.369 (3)–1.415 (3); anion 2: 1.420 (2)–1.441 (2) Å] and the O—Cl—O angles [anion 1: 105.4 (2)–111.8 (4); anion 2: 107.8 (1)–110.3 (1)°] indicate a slight distortion of the perchlorate anions from regular tetrahedral symmetry. In the crystal, the components are linked into columns along the a-axis direction via N—H...O and C—H...O hydrogen bonds, with stacks of the organic molecules being surrounded by stacks of perchlorate anions. text/html 3-(Ammoniomethyl)pyridinium bis(perchlorate) text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o843 o843 http://scripts.iucr.org/cgi-bin/paper?rz5062 In the title compound, C5H9N4+·NO3−, the organic cations and the nitrate anions have both crystallographically imposed mirror symmetry and are linked via N—H...O hydrogen bonds, forming infinite chains running along the c-axis direction. The values of the N—O bond lengths [1.2256 (19)–1.2642 (18) Å] and O—N—O angles [118.39 (16)–121.64 (15)°] indicate that the nitrate anion exhibits a slightly distorted C3h geometry. The N atom of the NH2 group has sp2 character. urn:issn:1600-5368 Bel Haj Salah, S. Mrad, M.L. Ferretti, V. Lefebvre, F. Ben Nasr, C. 2013-05-11 doi:10.1107/S1600536813012026 International Union of Crystallography In the title compound, C5H9N4+·NO3−, the organic cations and the nitrate anions have both crystallographically imposed mirror symmetry and are linked via N—H...O hydrogen bonds, forming infinite chains running along the c-axis direction. The values of the N—O bond lengths [1.2256 (19)–1.2642 (18) Å] and O—N—O angles [118.39 (16)–121.64 (15)°] indicate that the nitrate anion exhibits a slightly distorted C3h geometry. The N atom of the NH2 group has sp2 character. EN In the title compound, C5H9N4+·NO3−, the organic cations and the nitrate anions have both crystallographically imposed mirror symmetry and are linked via N—H...O hydrogen bonds, forming infinite chains running along the c-axis direction. The values of the N—O bond lengths [1.2256 (19)–1.2642 (18) Å] and O—N—O angles [118.39 (16)–121.64 (15)°] indicate that the nitrate anion exhibits a slightly distorted C3h geometry. The N atom of the NH2 group has sp2 character. text/html 3-Amino-5,6-dimethyl-1,2,4-triazin-2-ium nitrate text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o844 o844 http://scripts.iucr.org/cgi-bin/paper?ng5326 In the title compound, C24H25N3O2S2, the piperidine ring adopts a distorted boat conformation. The phenyl rings subtend angles of 75.6 (1)° and 86.3 (1)° with the mean plane of the piperidine ring. In the crystal, molecules are linked through a network C—H...N hydrogen bonds, forming zigzag chains along [100]. The thiadiazol ring methyl group is disordered over two positions with an occupancy ratio of 0.69 (4):0.31 (4). urn:issn:1600-5368 Ganesan, S. Sugumar, P. Ananthan, S. Ponnuswamy, M.N. 2013-05-11 doi:10.1107/S1600536813012014 International Union of Crystallography In the title compound, C24H25N3O2S2, the piperidine ring adopts a distorted boat conformation. The phenyl rings subtend angles of 75.6 (1)° and 86.3 (1)° with the mean plane of the piperidine ring. In the crystal, molecules are linked through a network C—H...N hydrogen bonds, forming zigzag chains along [100]. The thiadiazol ring methyl group is disordered over two positions with an occupancy ratio of 0.69 (4):0.31 (4). EN In the title compound, C24H25N3O2S2, the piperidine ring adopts a distorted boat conformation. The phenyl rings subtend angles of 75.6 (1)° and 86.3 (1)° with the mean plane of the piperidine ring. In the crystal, molecules are linked through a network C—H...N hydrogen bonds, forming zigzag chains along [100]. The thiadiazol ring methyl group is disordered over two positions with an occupancy ratio of 0.69 (4):0.31 (4). text/html 3,5-Dimethyl-1-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}-2,6-diphenylpiperidin-4-one text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o845 o845 http://scripts.iucr.org/cgi-bin/paper?su2592 The title compound, C26H24Cl2N2, crystallizes with two independent molecules (1 and 2) in the asymmetric unit. In molecule 1, the two phenyl and 2,6-dichlorophenyl rings are inclined to the imidazole ring at angles of 74.12 (14), 26.13 (14) and 67.30 (14)°, respectively. In molecule 2, due to the different molecular environment in the crystal, the corresponding angles are different, viz. 71.72 (15), 16.14 (15) and 80.41 (15)°, respectively. In the crystal, molecules 1 and 2 are linked by C—H...Cl interactions, and inversion-related 2 molecules are linked by C—H...π interactions. There are no other significant intermolecular interactions present. urn:issn:1600-5368 Akkurt, M. Mohamed, S.K. Singh, K. Marzouk, A.A. Abdelhamid, A.A. 2013-05-11 doi:10.1107/S1600536813011446 International Union of Crystallography The title compound, C26H24Cl2N2, crystallizes with two independent molecules (1 and 2) in the asymmetric unit. In molecule 1, the two phenyl and 2,6-dichlorophenyl rings are inclined to the imidazole ring at angles of 74.12 (14), 26.13 (14) and 67.30 (14)°, respectively. In molecule 2, due to the different molecular environment in the crystal, the corresponding angles are different, viz. 71.72 (15), 16.14 (15) and 80.41 (15)°, respectively. In the crystal, molecules 1 and 2 are linked by C—H...Cl interactions, and inversion-related 2 molecules are linked by C—H...π interactions. There are no other significant intermolecular interactions present. EN The title compound, C26H24Cl2N2, crystallizes with two independent molecules (1 and 2) in the asymmetric unit. In molecule 1, the two phenyl and 2,6-dichlorophenyl rings are inclined to the imidazole ring at angles of 74.12 (14), 26.13 (14) and 67.30 (14)°, respectively. In molecule 2, due to the different molecular environment in the crystal, the corresponding angles are different, viz. 71.72 (15), 16.14 (15) and 80.41 (15)°, respectively. In the crystal, molecules 1 and 2 are linked by C—H...Cl interactions, and inversion-related 2 molecules are linked by C—H...π interactions. There are no other significant intermolecular interactions present. text/html 2-(2,6-Dichlorophenyl)-1-pentyl-4,5-diphenyl-1H-imidazole text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o846 o847 http://scripts.iucr.org/cgi-bin/paper?zj2102 The title compound, C12H12BrNO4S2, was obtained by the Sandmeyer reaction from ethyl 3-amino-4-cyano-5-[(2-ethoxy-2-oxoethyl)sulfanyl]thiophene-2-carboxylate. The dihedral angle between the thiophene ring and linked CO2 ester group is 2.0 (5)°. urn:issn:1600-5368 Li, X. Jia, X. Li, J. 2013-05-11 doi:10.1107/S1600536813010611 International Union of Crystallography The title compound, C12H12BrNO4S2, was obtained by the Sandmeyer reaction from ethyl 3-amino-4-cyano-5-[(2-ethoxy-2-oxoethyl)sulfanyl]thiophene-2-carboxylate. The dihedral angle between the thiophene ring and linked CO2 ester group is 2.0 (5)°. EN The title compound, C12H12BrNO4S2, was obtained by the Sandmeyer reaction from ethyl 3-amino-4-cyano-5-[(2-ethoxy-2-oxoethyl)sulfanyl]thiophene-2-carboxylate. The dihedral angle between the thiophene ring and linked CO2 ester group is 2.0 (5)°. text/html Ethyl 3-bromo-4-cyano-5-[(2-ethoxy-2-oxoethyl)sulfanyl]thiophene-2-carboxylate text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o848 o848 http://scripts.iucr.org/cgi-bin/paper?lr2100 The asymmetric unit of the title compound, C9H9ClN4, contains two molecules. In the crystal, the molecules are ordered in a chain-like fashion along the a axis, and form layers offset relative to the C plane by approximately 30°. This ordering does not, however, appear to be directed by classical hydrogen bonding.The allylic side chains of both independent molecules are disordered, with occupancies of 0.870 (4) and 0.934 (3) for the major components. The disorder components represent two possible spatial orientations of the atoms around the C=C double bond. urn:issn:1600-5368 Lundvall, F. Kania, J. Gundersen, L.-L. 2013-05-11 doi:10.1107/S1600536813010416 International Union of Crystallography The asymmetric unit of the title compound, C9H9ClN4, contains two molecules. In the crystal, the molecules are ordered in a chain-like fashion along the a axis, and form layers offset relative to the C plane by approximately 30°. This ordering does not, however, appear to be directed by classical hydrogen bonding.The allylic side chains of both independent molecules are disordered, with occupancies of 0.870 (4) and 0.934 (3) for the major components. The disorder components represent two possible spatial orientations of the atoms around the C=C double bond. EN The asymmetric unit of the title compound, C9H9ClN4, contains two molecules. In the crystal, the molecules are ordered in a chain-like fashion along the a axis, and form layers offset relative to the C plane by approximately 30°. This ordering does not, however, appear to be directed by classical hydrogen bonding.The allylic side chains of both independent molecules are disordered, with occupancies of 0.870 (4) and 0.934 (3) for the major components. The disorder components represent two possible spatial orientations of the atoms around the C=C double bond. text/html (E)-9-(But-2-en-1-yl)-6-chloro-9H-purine text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o849 o849 http://scripts.iucr.org/cgi-bin/paper?sj5319 The title molecule, C17H11FN2O3, is nearly planar [maximum deviation = 0.197 (1) Å] and the molecular conformation is stabilized by an N—H...O hydrogen bond forming an S(6) ring motif. The H atom of the intramolecular hydrogen bond was found to be disordered over two sites and thus both the hydroxy and keto tautomers are simultaneously present in the solid. Refinement of the occupancy of this site suggests that the hydroxy form is the major component [occupancy refined to 0.59 (3):0.41 (3)]. Bond lengths are also largely consistent with dominance of the hydroxy form. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming layers parallel to (101). π–π stacking interactions [centroid–centroid distances = 3.5649 (9) and 3.7579 (9) Å] inter-connect these layers. urn:issn:1600-5368 Kennedy, A.R. Akkurt, M. Abdelhamid, A.A. Mohamed, S.K. Miller, G.J. 2013-05-11 doi:10.1107/S1600536813012099 International Union of Crystallography The title molecule, C17H11FN2O3, is nearly planar [maximum deviation = 0.197 (1) Å] and the molecular conformation is stabilized by an N—H...O hydrogen bond forming an S(6) ring motif. The H atom of the intramolecular hydrogen bond was found to be disordered over two sites and thus both the hydroxy and keto tautomers are simultaneously present in the solid. Refinement of the occupancy of this site suggests that the hydroxy form is the major component [occupancy refined to 0.59 (3):0.41 (3)]. Bond lengths are also largely consistent with dominance of the hydroxy form. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming layers parallel to (101). π–π stacking interactions [centroid–centroid distances = 3.5649 (9) and 3.7579 (9) Å] inter-connect these layers. EN The title molecule, C17H11FN2O3, is nearly planar [maximum deviation = 0.197 (1) Å] and the molecular conformation is stabilized by an N—H...O hydrogen bond forming an S(6) ring motif. The H atom of the intramolecular hydrogen bond was found to be disordered over two sites and thus both the hydroxy and keto tautomers are simultaneously present in the solid. Refinement of the occupancy of this site suggests that the hydroxy form is the major component [occupancy refined to 0.59 (3):0.41 (3)]. Bond lengths are also largely consistent with dominance of the hydroxy form. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming layers parallel to (101). π–π stacking interactions [centroid–centroid distances = 3.5649 (9) and 3.7579 (9) Å] inter-connect these layers. text/html 1-{(E)-[(2-Fluoro-5-nitrophenyl)imino]methyl}naphthalen-2-ol text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o850 o851 http://scripts.iucr.org/cgi-bin/paper?ld2100 There are two independent molecules (A and B) in the asymmetric unit of the title compound C11H10BrClO2, which represents the Z isomer. The methylacrylate moieties are essentially planar, within 0.084 (2) and 0.027 (5) Å in molecules A and B, respectively. The benzene ring makes dihedral angles of 13.17 (7) and 27.89 (9)° with the methylacrylate moiety in molecules A and B, respectively. The methylbromide moiety is almost orthogonal to the benzene ring, making dihedral angles of 81.46 (16)° in molecule A and 79.61 (16)° in molecule B. The methylacrylate moiety exhibits an extended trans conformation in both molecules. In the crystal, pairs of C—H...O hydrogen bonds result in the formation of quasi-centrosymmetric R22(14) AB dimers. urn:issn:1600-5368 Swaminathan, K. Sethusankar, K. Selvakumar, R. Bakthadoss, M. 2013-05-11 doi:10.1107/S1600536813012117 International Union of Crystallography There are two independent molecules (A and B) in the asymmetric unit of the title compound C11H10BrClO2, which represents the Z isomer. The methylacrylate moieties are essentially planar, within 0.084 (2) and 0.027 (5) Å in molecules A and B, respectively. The benzene ring makes dihedral angles of 13.17 (7) and 27.89 (9)° with the methylacrylate moiety in molecules A and B, respectively. The methylbromide moiety is almost orthogonal to the benzene ring, making dihedral angles of 81.46 (16)° in molecule A and 79.61 (16)° in molecule B. The methylacrylate moiety exhibits an extended trans conformation in both molecules. In the crystal, pairs of C—H...O hydrogen bonds result in the formation of quasi-centrosymmetric R22(14) AB dimers. EN There are two independent molecules (A and B) in the asymmetric unit of the title compound C11H10BrClO2, which represents the Z isomer. The methylacrylate moieties are essentially planar, within 0.084 (2) and 0.027 (5) Å in molecules A and B, respectively. The benzene ring makes dihedral angles of 13.17 (7) and 27.89 (9)° with the methylacrylate moiety in molecules A and B, respectively. The methylbromide moiety is almost orthogonal to the benzene ring, making dihedral angles of 81.46 (16)° in molecule A and 79.61 (16)° in molecule B. The methylacrylate moiety exhibits an extended trans conformation in both molecules. In the crystal, pairs of C—H...O hydrogen bonds result in the formation of quasi-centrosymmetric R22(14) AB dimers. text/html Methyl (2Z)-2-bromomethyl-3-(3-chlorophenyl)prop-2-enoate text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o852 o852 http://scripts.iucr.org/cgi-bin/paper?pv2631 In the title compound, C8H7N3O2S, the dihedral angle between the thiazol and isoxazole rings is 34.08 (13)°. In the crystal, the molecules are linked by pairs of N—H...N hydrogen bonds, forming inversion dimers, and C—H...O interactions, resulting in chains along the b-axis direction. urn:issn:1600-5368 Wang, D.-C. Sun, X. Su, P. Ou-Yang, P.-K. 2013-05-11 doi:10.1107/S1600536813012105 International Union of Crystallography In the title compound, C8H7N3O2S, the dihedral angle between the thiazol and isoxazole rings is 34.08 (13)°. In the crystal, the molecules are linked by pairs of N—H...N hydrogen bonds, forming inversion dimers, and C—H...O interactions, resulting in chains along the b-axis direction. EN In the title compound, C8H7N3O2S, the dihedral angle between the thiazol and isoxazole rings is 34.08 (13)°. In the crystal, the molecules are linked by pairs of N—H...N hydrogen bonds, forming inversion dimers, and C—H...O interactions, resulting in chains along the b-axis direction. text/html 5-Methyl-N-(1,3-thiazol-2-yl)isoxazole-4-carboxamide text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o853 o853 http://scripts.iucr.org/cgi-bin/paper?bx2437 In the title compound, C38H32N4O3·H2O, the quinoxaline–indene and pyrrolizine systems are essentially planar, with maximum deviations from their mean planes of 0.162 and 0.563 Å, respectively. The pyrrolizine ring forms dihedral angles of 88.53 (5) and 89.95 (8)° with the quinoxaline–indene system and the indoline ring, respectively. The central pyrrolidine ring has an envelope conformation with the C atom bearing the quinoxaline-indene system as the flap. The pyrrolidine ring of the indole system adopts an envelope conformation with the C atom bonded to the pyrrolizine ring N atom as the flap. The five-membered ring attached to the central pyrolidine ring adopts a twisted conformation. In the crystal, O—H...N and O—H...O hydrogen bonds between water molecules and pyrrolizine N and carbonyl O atoms together with C—H...O interactions result in chains along [100]. urn:issn:1600-5368 Kannan, P.S. Lanka, S. Thennarasu, S. Vimala, G. SubbiahPandi, A. 2013-05-11 doi:10.1107/S1600536813011537 International Union of Crystallography In the title compound, C38H32N4O3·H2O, the quinoxaline–indene and pyrrolizine systems are essentially planar, with maximum deviations from their mean planes of 0.162 and 0.563 Å, respectively. The pyrrolizine ring forms dihedral angles of 88.53 (5) and 89.95 (8)° with the quinoxaline–indene system and the indoline ring, respectively. The central pyrrolidine ring has an envelope conformation with the C atom bearing the quinoxaline-indene system as the flap. The pyrrolidine ring of the indole system adopts an envelope conformation with the C atom bonded to the pyrrolizine ring N atom as the flap. The five-membered ring attached to the central pyrolidine ring adopts a twisted conformation. In the crystal, O—H...N and O—H...O hydrogen bonds between water molecules and pyrrolizine N and carbonyl O atoms together with C—H...O interactions result in chains along [100]. EN In the title compound, C38H32N4O3·H2O, the quinoxaline–indene and pyrrolizine systems are essentially planar, with maximum deviations from their mean planes of 0.162 and 0.563 Å, respectively. The pyrrolizine ring forms dihedral angles of 88.53 (5) and 89.95 (8)° with the quinoxaline–indene system and the indoline ring, respectively. The central pyrrolidine ring has an envelope conformation with the C atom bearing the quinoxaline-indene system as the flap. The pyrrolidine ring of the indole system adopts an envelope conformation with the C atom bonded to the pyrrolizine ring N atom as the flap. The five-membered ring attached to the central pyrolidine ring adopts a twisted conformation. In the crystal, O—H...N and O—H...O hydrogen bonds between water molecules and pyrrolizine N and carbonyl O atoms together with C—H...O interactions result in chains along [100]. text/html Ethyl 1′′-benzyl-2′′-oxo-2′,3′,5′,6′,7′,7a'-hexahydro-1′H-dispiro[indeno[1,2-b]quinoxaline-11,2′-pyrrolizine-3′,3′′-indoline]-1′-carboxylate monohydrate text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o854 o855 http://scripts.iucr.org/cgi-bin/paper?bx2438 The title compound, C12H10ClNO3, the indoline ring system is essentially planar, with a maximum deviation of 0.009 Å for the N atom. The indoline ring and acetate group are essentially coplanar, with a maximum deviation of 0.086 Å for the O atom. The mean plane through the methoxycarbonylmethyl group forms a dihedral angle of 3.68 (5)° with the plane of the indoline ring system. The molecular structure is stabilized by an intramolecular C—H...O hydrogen-bond interaction. In the crystal, π–π stacking interactions [centroid–centroid distance = 3.7677 (8) Å] occur between benzene rings, forming a chain running along the c-axis direction. urn:issn:1600-5368 Kannan, P.S. Yuvaraj, P.S. Manivannan, K. Reddy, B.S.R. SubbiahPandi, A. 2013-05-11 doi:10.1107/S1600536813011768 International Union of Crystallography The title compound, C12H10ClNO3, the indoline ring system is essentially planar, with a maximum deviation of 0.009 Å for the N atom. The indoline ring and acetate group are essentially coplanar, with a maximum deviation of 0.086 Å for the O atom. The mean plane through the methoxycarbonylmethyl group forms a dihedral angle of 3.68 (5)° with the plane of the indoline ring system. The molecular structure is stabilized by an intramolecular C—H...O hydrogen-bond interaction. In the crystal, π–π stacking interactions [centroid–centroid distance = 3.7677 (8) Å] occur between benzene rings, forming a chain running along the c-axis direction. EN The title compound, C12H10ClNO3, the indoline ring system is essentially planar, with a maximum deviation of 0.009 Å for the N atom. The indoline ring and acetate group are essentially coplanar, with a maximum deviation of 0.086 Å for the O atom. The mean plane through the methoxycarbonylmethyl group forms a dihedral angle of 3.68 (5)° with the plane of the indoline ring system. The molecular structure is stabilized by an intramolecular C—H...O hydrogen-bond interaction. In the crystal, π–π stacking interactions [centroid–centroid distance = 3.7677 (8) Å] occur between benzene rings, forming a chain running along the c-axis direction. text/html Methyl 2-(5-chloro-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene)acetate text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o856 o856 http://scripts.iucr.org/cgi-bin/paper?cv5404 In the title compound, C41H32N6O2S, the pyrrolothiazole ring system is folded about the bridging N—C bond. The thiazolidine and pyrrolidine rings adopt envelope (with the fused C atom as the flap) and twisted conformations, respectively. The two phenyl rings attached to the pyrazole ring are twisted from the plane of the latter by 6.8 (1) and 52.8 (1)°. The allyl group is disordered over two conformations in a 0.805 (6):0.195 (6) ratio. In the crystal, pairs of N—H...O hydrogen bonds link the molecules into centrosymmetric dimers. urn:issn:1600-5368 Kannan, P.S. Kathirvelan, D. Reddy, B.S.R. Govindan, E. SubbiahPandi, A. 2013-05-11 doi:10.1107/S1600536813011513 International Union of Crystallography In the title compound, C41H32N6O2S, the pyrrolothiazole ring system is folded about the bridging N—C bond. The thiazolidine and pyrrolidine rings adopt envelope (with the fused C atom as the flap) and twisted conformations, respectively. The two phenyl rings attached to the pyrazole ring are twisted from the plane of the latter by 6.8 (1) and 52.8 (1)°. The allyl group is disordered over two conformations in a 0.805 (6):0.195 (6) ratio. In the crystal, pairs of N—H...O hydrogen bonds link the molecules into centrosymmetric dimers. EN In the title compound, C41H32N6O2S, the pyrrolothiazole ring system is folded about the bridging N—C bond. The thiazolidine and pyrrolidine rings adopt envelope (with the fused C atom as the flap) and twisted conformations, respectively. The two phenyl rings attached to the pyrazole ring are twisted from the plane of the latter by 6.8 (1) and 52.8 (1)°. The allyl group is disordered over two conformations in a 0.805 (6):0.195 (6) ratio. In the crystal, pairs of N—H...O hydrogen bonds link the molecules into centrosymmetric dimers. text/html 6′-(1,3-Diphenyl-1H-pyrazol-4-yl)-7′-(1H-indol-3-ylcarbonyl)-2-oxo-1-(prop-2-en-1-yl)-5′,6′,7′,7a'-tetrahydro-1′H-spiro[indoline-3,5′-pyrrolo[1,2-c][1,3]thiazole]-7′-carbonitrile text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o857 o858 http://scripts.iucr.org/cgi-bin/paper?bg2505 In the title compound, C13H8BrClOS, the thiophene and phenyl rings are inclined by 40.69 (11)° to each other. The crystal structure is characterized by C—H...π interactions, which link the molecules into broad layers parallel to (100). Short Br...Cl contacts [3.698 (1) Å] link these layers along [100]. urn:issn:1600-5368 Kavitha, H.D. Roopashree, K.R. Vepuri, S.B. Devarajegowda, H.C. Devaru, V.B. 2013-05-11 doi:10.1107/S1600536813012063 International Union of Crystallography In the title compound, C13H8BrClOS, the thiophene and phenyl rings are inclined by 40.69 (11)° to each other. The crystal structure is characterized by C—H...π interactions, which link the molecules into broad layers parallel to (100). Short Br...Cl contacts [3.698 (1) Å] link these layers along [100]. EN In the title compound, C13H8BrClOS, the thiophene and phenyl rings are inclined by 40.69 (11)° to each other. The crystal structure is characterized by C—H...π interactions, which link the molecules into broad layers parallel to (100). Short Br...Cl contacts [3.698 (1) Å] link these layers along [100]. text/html (2E)-1-(5-Bromothiophen-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o859 o859 http://scripts.iucr.org/cgi-bin/paper?xu5697 In the anion of the title compound, NH4+·C16H13O3−·2H2O, the benzene rings are twisted with respect to each other by 73.56 (10)°. In the crystal, extensive N—H...O and O—H...O hydrogen bonds link the cations, anions and lattice water molecules into a three dimensional supramolecular structure. urn:issn:1600-5368 Zhang, M.-H. Yuan, Y.-L. Kou, J.-F. 2013-05-11 doi:10.1107/S1600536813012087 International Union of Crystallography In the anion of the title compound, NH4+·C16H13O3−·2H2O, the benzene rings are twisted with respect to each other by 73.56 (10)°. In the crystal, extensive N—H...O and O—H...O hydrogen bonds link the cations, anions and lattice water molecules into a three dimensional supramolecular structure. EN In the anion of the title compound, NH4+·C16H13O3−·2H2O, the benzene rings are twisted with respect to each other by 73.56 (10)°. In the crystal, extensive N—H...O and O—H...O hydrogen bonds link the cations, anions and lattice water molecules into a three dimensional supramolecular structure. text/html Ammonium 2-(3,4-dimethylbenzoyl)benzoate dihydrate text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o860 o860 http://scripts.iucr.org/cgi-bin/paper?xu5701 The title compound, C17H14Cl4N5OP3, is a spiro-phosphazene derivative with bulky naphthalene and pyridine rings. The phosphazene and the six-membered N/O rings are in flattened-boat and twisted-boat conformations, respectively. The naphthalene ring system and the pyridine ring are oriented at a dihedral angle of 18.06 (8)°. In the crystal, weak π–π stacking between the pyridine rings and between the pyridine rings and the naphthalene ring system [centroid–centroid distances = 3.594 (2) and 3.961 (2) Å, respectively] occur. Weak C—H...π interactions are also observed. These interactions link the molecules into a three-dimensional supramolecular network. urn:issn:1600-5368 Işıklan, M. Sonkaya, Ö. Hökelek, T. 2013-05-11 doi:10.1107/S1600536813012348 International Union of Crystallography The title compound, C17H14Cl4N5OP3, is a spiro-phosphazene derivative with bulky naphthalene and pyridine rings. The phosphazene and the six-membered N/O rings are in flattened-boat and twisted-boat conformations, respectively. The naphthalene ring system and the pyridine ring are oriented at a dihedral angle of 18.06 (8)°. In the crystal, weak π–π stacking between the pyridine rings and between the pyridine rings and the naphthalene ring system [centroid–centroid distances = 3.594 (2) and 3.961 (2) Å, respectively] occur. Weak C—H...π interactions are also observed. These interactions link the molecules into a three-dimensional supramolecular network. EN The title compound, C17H14Cl4N5OP3, is a spiro-phosphazene derivative with bulky naphthalene and pyridine rings. The phosphazene and the six-membered N/O rings are in flattened-boat and twisted-boat conformations, respectively. The naphthalene ring system and the pyridine ring are oriented at a dihedral angle of 18.06 (8)°. In the crystal, weak π–π stacking between the pyridine rings and between the pyridine rings and the naphthalene ring system [centroid–centroid distances = 3.594 (2) and 3.961 (2) Å, respectively] occur. Weak C—H...π interactions are also observed. These interactions link the molecules into a three-dimensional supramolecular network. text/html 4′,4′,6′,6′-Tetrachloro-2-(6-methylpyridin-2-yl)-1H,2H-spiro[naphtho[1,2-e][1,3,2]oxazaphosphinine-3,2′-[1,3,5,2,4,6]triazatriphosphinine] text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o861 o862 http://scripts.iucr.org/cgi-bin/paper?hb7074 In the title hydrated molecular salt, C6H16NO+·C10H5N4O7−·1.5H2O [systematic name: N,N-diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate sesquihydrate], the dihedral angle between the six-membered rings in the anion is 37.66 (11)°. The nitro groups ortho and para to the ring junction are rotated from their attached ring by 40.8 (3) and 23.5 (3)°, respectively. The ethanol group is disordered over two of the `arms' of the cation in a statistical ratio. In the crystal, [010] chains of anions occur, linked by N—H...O and O—H...O hydrogen bonds, which generate R22(8) loops. Further N—H...O and O—H...O hydrogen bonds link the components into a three-dimensional network. One of the water O atoms lies near an inversion centre and is 50% occupied. urn:issn:1600-5368 Mangaiyarkarasi, G. Kalaivani, D. 2013-05-11 doi:10.1107/S1600536813012257 International Union of Crystallography In the title hydrated molecular salt, C6H16NO+·C10H5N4O7−·1.5H2O [systematic name: N,N-diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate sesquihydrate], the dihedral angle between the six-membered rings in the anion is 37.66 (11)°. The nitro groups ortho and para to the ring junction are rotated from their attached ring by 40.8 (3) and 23.5 (3)°, respectively. The ethanol group is disordered over two of the `arms' of the cation in a statistical ratio. In the crystal, [010] chains of anions occur, linked by N—H...O and O—H...O hydrogen bonds, which generate R22(8) loops. Further N—H...O and O—H...O hydrogen bonds link the components into a three-dimensional network. One of the water O atoms lies near an inversion centre and is 50% occupied. EN In the title hydrated molecular salt, C6H16NO+·C10H5N4O7−·1.5H2O [systematic name: N,N-diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate sesquihydrate], the dihedral angle between the six-membered rings in the anion is 37.66 (11)°. The nitro groups ortho and para to the ring junction are rotated from their attached ring by 40.8 (3) and 23.5 (3)°, respectively. The ethanol group is disordered over two of the `arms' of the cation in a statistical ratio. In the crystal, [010] chains of anions occur, linked by N—H...O and O—H...O hydrogen bonds, which generate R22(8) loops. Further N—H...O and O—H...O hydrogen bonds link the components into a three-dimensional network. One of the water O atoms lies near an inversion centre and is 50% occupied. text/html N,N-Diethyl-2-hydroxyethanaminium 5-(2,4-dinitrophenyl)barbiturate sesquihydrate text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o863 o864 http://scripts.iucr.org/cgi-bin/paper?im2426 The crystallization of a 1:1 molar solution of 1,3,5-trifluoro-2,4,6-diiodobenzene (TFTIB) and tetraphenylphosponium iodide (TPPI) from methanol produced tetragonal needles of pure TPPI and tabular pseudo-hexagonal truncated bipyramids of the title compound, 3C24H20P+·3I−·4C6F3I3·CH4O or (TPPI)3(TFTIB)4·MeOH. The asymmetric unit is composed of six TPPI molecules, eight TFTIB molecules and two methanol molecules, overall 16 constituents. The formation of the architecture is essentially guided by a number of C—I...I− halogen bonds (XB), whose lengths are in the range 3.276 (1)–3.625 (1) Å. Layers of supramolecular polyanions are formed parallel to (10-1) wherein iodide anions function as penta-, tetra- or bidentate XB acceptors. The structure is not far from being P21/n, but the centrosymmetry is lost due to a different conformation of a single couple of cations and the small asymmetry in the formed supramolecular anion. One methanol molecule is hydrogen bonded to an iodide anion, while the second is linked to the first one via an O—H...O contact. This second methanol molecule is more loosely pinned in its position than the first and presents very high anisotropic displacement parameters and a seeming shortening of the C—O bond length. The crystal studied was refined as a perfect inversion twin. urn:issn:1600-5368 Cavallo, G. Metrangolo, P. Pilati, T. Resnati, G. Terraneo, G. 2013-05-11 doi:10.1107/S1600536813012397 International Union of Crystallography The crystallization of a 1:1 molar solution of 1,3,5-trifluoro-2,4,6-diiodobenzene (TFTIB) and tetraphenylphosponium iodide (TPPI) from methanol produced tetragonal needles of pure TPPI and tabular pseudo-hexagonal truncated bipyramids of the title compound, 3C24H20P+·3I−·4C6F3I3·CH4O or (TPPI)3(TFTIB)4·MeOH. The asymmetric unit is composed of six TPPI molecules, eight TFTIB molecules and two methanol molecules, overall 16 constituents. The formation of the architecture is essentially guided by a number of C—I...I− halogen bonds (XB), whose lengths are in the range 3.276 (1)–3.625 (1) Å. Layers of supramolecular polyanions are formed parallel to (10-1) wherein iodide anions function as penta-, tetra- or bidentate XB acceptors. The structure is not far from being P21/n, but the centrosymmetry is lost due to a different conformation of a single couple of cations and the small asymmetry in the formed supramolecular anion. One methanol molecule is hydrogen bonded to an iodide anion, while the second is linked to the first one via an O—H...O contact. This second methanol molecule is more loosely pinned in its position than the first and presents very high anisotropic displacement parameters and a seeming shortening of the C—O bond length. The crystal studied was refined as a perfect inversion twin. EN The crystallization of a 1:1 molar solution of 1,3,5-trifluoro-2,4,6-diiodobenzene (TFTIB) and tetraphenylphosponium iodide (TPPI) from methanol produced tetragonal needles of pure TPPI and tabular pseudo-hexagonal truncated bipyramids of the title compound, 3C24H20P+·3I−·4C6F3I3·CH4O or (TPPI)3(TFTIB)4·MeOH. The asymmetric unit is composed of six TPPI molecules, eight TFTIB molecules and two methanol molecules, overall 16 constituents. The formation of the architecture is essentially guided by a number of C—I...I− halogen bonds (XB), whose lengths are in the range 3.276 (1)–3.625 (1) Å. Layers of supramolecular polyanions are formed parallel to (10-1) wherein iodide anions function as penta-, tetra- or bidentate XB acceptors. The structure is not far from being P21/n, but the centrosymmetry is lost due to a different conformation of a single couple of cations and the small asymmetry in the formed supramolecular anion. One methanol molecule is hydrogen bonded to an iodide anion, while the second is linked to the first one via an O—H...O contact. This second methanol molecule is more loosely pinned in its position than the first and presents very high anisotropic displacement parameters and a seeming shortening of the C—O bond length. The crystal studied was refined as a perfect inversion twin. text/html Tetraphenylphosphonium iodide–1,3,5-trifluoro-2,4,6-triiodobenzene–methanol (3/4/1) text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o865 o866 http://scripts.iucr.org/cgi-bin/paper?su2594 In the title compound, C16H12N2O2·0.5CH3OH, the H atom of the –OH group has been transfered to the N atom in the azo group, forming a zwitterion. Hence, there is an intramolecular N—H...O, rather than an O—H...N, hydrogen bond in the molecule. The molecule is almost planar, the dihedral angle between the benzene ring and the mean plane of the naphthalene ring system being 4.51 (6)°. In the crystal, molecules are linked to and bridged by O—H...O hydrogen bonds involving the methanol molecule, which is located about a twofold rotation axis, and hence half-occupied, forming zigzag chains along [001]. Molecules are also linked via C—H...π and π–π interactions, the latter involving adjacent benzene and naphthalene rings and having a centroid–centroid distance of 3.6616 (13) Å, forming a three-dimensional network. urn:issn:1600-5368 Benaouida, M.A. Chetioui, S. Bouaoud, S.E. 2013-05-11 doi:10.1107/S1600536813012245 International Union of Crystallography In the title compound, C16H12N2O2·0.5CH3OH, the H atom of the –OH group has been transfered to the N atom in the azo group, forming a zwitterion. Hence, there is an intramolecular N—H...O, rather than an O—H...N, hydrogen bond in the molecule. The molecule is almost planar, the dihedral angle between the benzene ring and the mean plane of the naphthalene ring system being 4.51 (6)°. In the crystal, molecules are linked to and bridged by O—H...O hydrogen bonds involving the methanol molecule, which is located about a twofold rotation axis, and hence half-occupied, forming zigzag chains along [001]. Molecules are also linked via C—H...π and π–π interactions, the latter involving adjacent benzene and naphthalene rings and having a centroid–centroid distance of 3.6616 (13) Å, forming a three-dimensional network. EN In the title compound, C16H12N2O2·0.5CH3OH, the H atom of the –OH group has been transfered to the N atom in the azo group, forming a zwitterion. Hence, there is an intramolecular N—H...O, rather than an O—H...N, hydrogen bond in the molecule. The molecule is almost planar, the dihedral angle between the benzene ring and the mean plane of the naphthalene ring system being 4.51 (6)°. In the crystal, molecules are linked to and bridged by O—H...O hydrogen bonds involving the methanol molecule, which is located about a twofold rotation axis, and hence half-occupied, forming zigzag chains along [001]. Molecules are also linked via C—H...π and π–π interactions, the latter involving adjacent benzene and naphthalene rings and having a centroid–centroid distance of 3.6616 (13) Å, forming a three-dimensional network. text/html 1-(4-Hydroxyphenyl)-2-(2-oxidonaphthalen-1-yl)diazen-1-ium methanol hemisolvate text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o867 o868 http://scripts.iucr.org/cgi-bin/paper?im2430 The title compound, C12H9N3, is an unhydrated analogue of the previously reported trihydrate. The molecule is essentially planar, with a 3.62 (11)° angle between the pyridine and benzimidazole planes. In the crystal, N—H...N hydrogen bonds result in chains of molecules parallel to [010], which are additionally linked by weak π–π stacking interactions [centroid–centroid distance = 3.7469 (17) Å], resulting in extended sheets of molecules parallel to (103). urn:issn:1600-5368 Geiger, D.K. Bond, C.J. 2013-05-11 doi:10.1107/S160053681301252X International Union of Crystallography The title compound, C12H9N3, is an unhydrated analogue of the previously reported trihydrate. The molecule is essentially planar, with a 3.62 (11)° angle between the pyridine and benzimidazole planes. In the crystal, N—H...N hydrogen bonds result in chains of molecules parallel to [010], which are additionally linked by weak π–π stacking interactions [centroid–centroid distance = 3.7469 (17) Å], resulting in extended sheets of molecules parallel to (103). EN The title compound, C12H9N3, is an unhydrated analogue of the previously reported trihydrate. The molecule is essentially planar, with a 3.62 (11)° angle between the pyridine and benzimidazole planes. In the crystal, N—H...N hydrogen bonds result in chains of molecules parallel to [010], which are additionally linked by weak π–π stacking interactions [centroid–centroid distance = 3.7469 (17) Å], resulting in extended sheets of molecules parallel to (103). text/html 2-(Pyridin-4-yl)-1H-benzimidazole text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o869 o869 http://scripts.iucr.org/cgi-bin/paper?rk2399 The asymmetric unit of the title compound 2C23H27N2O4+·C8H4O42−·9H2O, contains a cation, an anionon a twofold axis and four and half molecules of water, one of which is located on the twofold axis. In the cation, both fused pyrrolidine rings exhibit twisted conformations, while the piperidine rings adopt screw–boat and boat conformations. In the crystal, the components are linked by N—H...O and O—H...O hydrogen bonds. The brucinium cations form typical undulating head-to-tail ribbon structuresalong the a-axis direction, which associate with the carboxy phthalate and the water molecules. urn:issn:1600-5368 Krishnan, P. Gayathri, K. Sivakumar, N. Gunasekaran, B. Anbalagan, G. 2013-05-11 doi:10.1107/S160053681301204X International Union of Crystallography The asymmetric unit of the title compound 2C23H27N2O4+·C8H4O42−·9H2O, contains a cation, an anionon a twofold axis and four and half molecules of water, one of which is located on the twofold axis. In the cation, both fused pyrrolidine rings exhibit twisted conformations, while the piperidine rings adopt screw–boat and boat conformations. In the crystal, the components are linked by N—H...O and O—H...O hydrogen bonds. The brucinium cations form typical undulating head-to-tail ribbon structuresalong the a-axis direction, which associate with the carboxy phthalate and the water molecules. EN The asymmetric unit of the title compound 2C23H27N2O4+·C8H4O42−·9H2O, contains a cation, an anionon a twofold axis and four and half molecules of water, one of which is located on the twofold axis. In the cation, both fused pyrrolidine rings exhibit twisted conformations, while the piperidine rings adopt screw–boat and boat conformations. In the crystal, the components are linked by N—H...O and O—H...O hydrogen bonds. The brucinium cations form typical undulating head-to-tail ribbon structuresalong the a-axis direction, which associate with the carboxy phthalate and the water molecules. text/html Bis(2,3-dimethoxy-10-oxostrychnidinium) phthalate nonahydrate text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o870 o870 http://scripts.iucr.org/cgi-bin/paper?hb7078 In the title compound, C15H15NO2, the dihedral angle between the aromatic rings is 5.86 (6)°, and an intramolecular N—H...O hydrogen bond generates an S(6) motif, which helps to stabilize the enamine–keto tautomer. An intramolecular O—H...O hydrogen bond also occurs. In the crystal, inversion dimers linked by pairs of O—H...O hydrogen bonds generate R22(10) loops. A C—H...O interaction links the dimers into [010] chains and aromatic π–π stacking [centroid–centroid separation = 3.6131 (9) Å] also occurs. urn:issn:1600-5368 Shujah, S. Ali, S. Zia-ur-Rehman Tahir, M.N. Meetsma, A. 2013-05-11 doi:10.1107/S1600536813012233 International Union of Crystallography In the title compound, C15H15NO2, the dihedral angle between the aromatic rings is 5.86 (6)°, and an intramolecular N—H...O hydrogen bond generates an S(6) motif, which helps to stabilize the enamine–keto tautomer. An intramolecular O—H...O hydrogen bond also occurs. In the crystal, inversion dimers linked by pairs of O—H...O hydrogen bonds generate R22(10) loops. A C—H...O interaction links the dimers into [010] chains and aromatic π–π stacking [centroid–centroid separation = 3.6131 (9) Å] also occurs. EN In the title compound, C15H15NO2, the dihedral angle between the aromatic rings is 5.86 (6)°, and an intramolecular N—H...O hydrogen bond generates an S(6) motif, which helps to stabilize the enamine–keto tautomer. An intramolecular O—H...O hydrogen bond also occurs. In the crystal, inversion dimers linked by pairs of O—H...O hydrogen bonds generate R22(10) loops. A C—H...O interaction links the dimers into [010] chains and aromatic π–π stacking [centroid–centroid separation = 3.6131 (9) Å] also occurs. text/html 6-[(2,4-Dimethylanilino)methylidene]-2-hydroxycyclohexa-2,4-dienone text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o871 o871 http://scripts.iucr.org/cgi-bin/paper?fy2088 The title compound (systematic name: 3,7-dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-one dimethyl sulfoxide monosolvate), C15H12O5·C2H6OS, was isolated from an unidentified endophytic fungus (belonging to class Ascomycetes) of Taxus sp. In the crystal, both the alternariol 9-O-methyl ether (AME) and the dimethyl sulfoxide (DMSO) molecules exhibit crystallographic mirror symmetry. One of the hydroxy groups makes bifurcated hydrogen bonds, viz. an intramolecular bond with the carbonyl group and an intermolecular bond with the carbonyl group in an inversion-related AME molecule. In the crystal, the AME molecules are organized into stacks parallel with the b axis by π–π interactions between centrosymmetrically related molecules [the distance between the centroid of the central ring and the centroid of the methoxy-substituted benzene ring in the next molecule of the stack is 3.6184 (5) Å]. Pairs of DMSO molecules, linked via centrosymmetric C—H...O contacts, are inserted into the voids created by the AME molecules, making O—H...O and C—H...O contacts with the hosts. urn:issn:1600-5368 Dasari, S. Miller, K.I. Kalaitzis, J.A. Bhadbhade, M. Neilan, B.A. 2013-05-11 doi:10.1107/S1600536813012294 International Union of Crystallography The title compound (systematic name: 3,7-dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-one dimethyl sulfoxide monosolvate), C15H12O5·C2H6OS, was isolated from an unidentified endophytic fungus (belonging to class Ascomycetes) of Taxus sp. In the crystal, both the alternariol 9-O-methyl ether (AME) and the dimethyl sulfoxide (DMSO) molecules exhibit crystallographic mirror symmetry. One of the hydroxy groups makes bifurcated hydrogen bonds, viz. an intramolecular bond with the carbonyl group and an intermolecular bond with the carbonyl group in an inversion-related AME molecule. In the crystal, the AME molecules are organized into stacks parallel with the b axis by π–π interactions between centrosymmetrically related molecules [the distance between the centroid of the central ring and the centroid of the methoxy-substituted benzene ring in the next molecule of the stack is 3.6184 (5) Å]. Pairs of DMSO molecules, linked via centrosymmetric C—H...O contacts, are inserted into the voids created by the AME molecules, making O—H...O and C—H...O contacts with the hosts. EN The title compound (systematic name: 3,7-dihydroxy-9-methoxy-1-methyl-6H-benzo[c]chromen-6-one dimethyl sulfoxide monosolvate), C15H12O5·C2H6OS, was isolated from an unidentified endophytic fungus (belonging to class Ascomycetes) of Taxus sp. In the crystal, both the alternariol 9-O-methyl ether (AME) and the dimethyl sulfoxide (DMSO) molecules exhibit crystallographic mirror symmetry. One of the hydroxy groups makes bifurcated hydrogen bonds, viz. an intramolecular bond with the carbonyl group and an intermolecular bond with the carbonyl group in an inversion-related AME molecule. In the crystal, the AME molecules are organized into stacks parallel with the b axis by π–π interactions between centrosymmetrically related molecules [the distance between the centroid of the central ring and the centroid of the methoxy-substituted benzene ring in the next molecule of the stack is 3.6184 (5) Å]. Pairs of DMSO molecules, linked via centrosymmetric C—H...O contacts, are inserted into the voids created by the AME molecules, making O—H...O and C—H...O contacts with the hosts. text/html Alternariol 9-O-methyl ether dimethyl sulfoxide monosolvate text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o872 o873 http://scripts.iucr.org/cgi-bin/paper?bt6901 In the title compound, C14H19ClN2O, the diazepine ring adopts a boat conformation. The Cl atom of the chloroacetyl group is trans to the N atom of the diazepine ring. In the crystal, the molecules form chains running along the diagonal of the ac plane through N—H...O hydrogen bonds. urn:issn:1600-5368 Thiruselvam, V. Rajakumari, D.D. Akila, A. Ponnuswamy, S. Ponnuswamy, M.N. 2013-05-11 doi:10.1107/S1600536813012324 International Union of Crystallography In the title compound, C14H19ClN2O, the diazepine ring adopts a boat conformation. The Cl atom of the chloroacetyl group is trans to the N atom of the diazepine ring. In the crystal, the molecules form chains running along the diagonal of the ac plane through N—H...O hydrogen bonds. EN In the title compound, C14H19ClN2O, the diazepine ring adopts a boat conformation. The Cl atom of the chloroacetyl group is trans to the N atom of the diazepine ring. In the crystal, the molecules form chains running along the diagonal of the ac plane through N—H...O hydrogen bonds. text/html 2-Chloro-1-(2,4,4-trimethyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)ethanone text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o874 o874 http://scripts.iucr.org/cgi-bin/paper?hg5314 The title compound, C24H19ClN2, crystallizes with two independent molecules in the asymmetric unit. The prop-2-enyl substituents on the imidazole rings adopt similar conformations in the two molecules. The 4-and 5-substituted phenyl rings and the benzene ring make dihedral angles of 67.06 (8), 5.61 (8) and 41.09 (8)°, respectively, with the imadazole ring in one molecule and 71.53 (8), 28.85 (8) and 41.87 (8)°, respectively, in the other. The crystal structure features C—H...π interactions and weak π–π stacking interactions [centroid–centroid distances = 3.6937 (10) and 4.0232 (10) Å] between the chlorophenyl rings, which form a three-dimensional supramolecular structure. urn:issn:1600-5368 Mohamed, S.K. Akkurt, M. Marzouk, A.A.E. Santoyo-Gonzalez, F. Elremaily, M.A.A. 2013-05-11 doi:10.1107/S1600536813012592 International Union of Crystallography The title compound, C24H19ClN2, crystallizes with two independent molecules in the asymmetric unit. The prop-2-enyl substituents on the imidazole rings adopt similar conformations in the two molecules. The 4-and 5-substituted phenyl rings and the benzene ring make dihedral angles of 67.06 (8), 5.61 (8) and 41.09 (8)°, respectively, with the imadazole ring in one molecule and 71.53 (8), 28.85 (8) and 41.87 (8)°, respectively, in the other. The crystal structure features C—H...π interactions and weak π–π stacking interactions [centroid–centroid distances = 3.6937 (10) and 4.0232 (10) Å] between the chlorophenyl rings, which form a three-dimensional supramolecular structure. EN The title compound, C24H19ClN2, crystallizes with two independent molecules in the asymmetric unit. The prop-2-enyl substituents on the imidazole rings adopt similar conformations in the two molecules. The 4-and 5-substituted phenyl rings and the benzene ring make dihedral angles of 67.06 (8), 5.61 (8) and 41.09 (8)°, respectively, with the imadazole ring in one molecule and 71.53 (8), 28.85 (8) and 41.87 (8)°, respectively, in the other. The crystal structure features C—H...π interactions and weak π–π stacking interactions [centroid–centroid distances = 3.6937 (10) and 4.0232 (10) Å] between the chlorophenyl rings, which form a three-dimensional supramolecular structure. text/html 2-(4-Chlorophenyl)-4,5-diphenyl-1-(prop-2-en-1-yl)-1H-imidazole text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o875 o876 http://scripts.iucr.org/cgi-bin/paper?zl2545 In the title compound, C15H9Br2NO3, the chromene unit is not quite planar (r.m.s. deviation from planarity = 0.0888 Å). The dihydropyran ring adopts an envelope conformation with the phenyl-substituted C atom fused to the dihydropyran ring as the flap. The dihedral angle between the plane defined by this C atom and the adjacent C and O atoms and the mean plane of the dihydropyran ring excluding the phenyl-substituted C atom is 25.1 (3)°. The dihedral angle between the mean plane of the chromene unit and the phenyl ring is 85.7 (1)°. The crystal structure features C—H...O hydrogen bonds and Br...O contacts [3.289 (3) Å] involving the nitro O atoms. urn:issn:1600-5368 Yan, L.-J. Zhang, S.-Y. 2013-05-11 doi:10.1107/S160053681301221X International Union of Crystallography In the title compound, C15H9Br2NO3, the chromene unit is not quite planar (r.m.s. deviation from planarity = 0.0888 Å). The dihydropyran ring adopts an envelope conformation with the phenyl-substituted C atom fused to the dihydropyran ring as the flap. The dihedral angle between the plane defined by this C atom and the adjacent C and O atoms and the mean plane of the dihydropyran ring excluding the phenyl-substituted C atom is 25.1 (3)°. The dihedral angle between the mean plane of the chromene unit and the phenyl ring is 85.7 (1)°. The crystal structure features C—H...O hydrogen bonds and Br...O contacts [3.289 (3) Å] involving the nitro O atoms. EN In the title compound, C15H9Br2NO3, the chromene unit is not quite planar (r.m.s. deviation from planarity = 0.0888 Å). The dihydropyran ring adopts an envelope conformation with the phenyl-substituted C atom fused to the dihydropyran ring as the flap. The dihedral angle between the plane defined by this C atom and the adjacent C and O atoms and the mean plane of the dihydropyran ring excluding the phenyl-substituted C atom is 25.1 (3)°. The dihedral angle between the mean plane of the chromene unit and the phenyl ring is 85.7 (1)°. The crystal structure features C—H...O hydrogen bonds and Br...O contacts [3.289 (3) Å] involving the nitro O atoms. text/html 6,8-Dibromo-3-nitro-2-phenyl-2H-chromene text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o877 o877 http://scripts.iucr.org/cgi-bin/paper?ld2098 The title compound, C17H29NO4, contains a chiral center and crystallizes as a racemate. The asymmetric unit consists of two non-equivalent molecules, in which the carbethoxy groups have markedly different orientations [C(=O)CC(OEt)=O torsion angles = 59.3 (2) and 156.0 (2)°]. In the crystal, molecules form chains along [101] through N—H...O hydrogen bonds. urn:issn:1600-5368 Rosen, G.M. Muralidharan, S. Zavalij, P.Y. Fletcher, S. Kao, J.P.Y. 2013-05-11 doi:10.1107/S1600536813012282 International Union of Crystallography The title compound, C17H29NO4, contains a chiral center and crystallizes as a racemate. The asymmetric unit consists of two non-equivalent molecules, in which the carbethoxy groups have markedly different orientations [C(=O)CC(OEt)=O torsion angles = 59.3 (2) and 156.0 (2)°]. In the crystal, molecules form chains along [101] through N—H...O hydrogen bonds. EN The title compound, C17H29NO4, contains a chiral center and crystallizes as a racemate. The asymmetric unit consists of two non-equivalent molecules, in which the carbethoxy groups have markedly different orientations [C(=O)CC(OEt)=O torsion angles = 59.3 (2) and 156.0 (2)°]. In the crystal, molecules form chains along [101] through N—H...O hydrogen bonds. text/html Ethyl 2,5-di-tert-butyl-5-ethoxy-4-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o878 o878 http://scripts.iucr.org/cgi-bin/paper?kp2452 The title compound, C31H48O7·0.04CH3COOH, is a polyoxygenated steroid obtained by selective chemical oxidation of 7-dehydrocholesteryl acetate. The asymmetric unit comprises three molecules of the steroid (Z′ = 3) and a molecule of acetic acid which has occupancy factor 0.131 (5). The geometric parameters of the independent molecules do not reveal significant differences. In one molecule, the terminal isopropyl group is disordered over two sets of sites with occupancy ratio 0.869 (5):0.131 (5). The three molecules reveal different hydrogen-bonding patterns. Each of them is involved in an intramolecular S(6) hydrogen-bonding motif, involving hydroxy groups as donor and acceptor. In the crystal, two independent molecules form dimers through hydrogen bonding between an OH donor and an acetate carbonyl acceptor, giving rise to R22(16) ring patterns. A single hydrogen bond between the OH group and a ketone carbonyl group is observed between two symmetry-independent molecules. urn:issn:1600-5368 Piccialli, V. Oliviero, G. Borbone, N. Centore, R. Tuzi, A. 2013-05-11 doi:10.1107/S1600536813012646 International Union of Crystallography The title compound, C31H48O7·0.04CH3COOH, is a polyoxygenated steroid obtained by selective chemical oxidation of 7-dehydrocholesteryl acetate. The asymmetric unit comprises three molecules of the steroid (Z′ = 3) and a molecule of acetic acid which has occupancy factor 0.131 (5). The geometric parameters of the independent molecules do not reveal significant differences. In one molecule, the terminal isopropyl group is disordered over two sets of sites with occupancy ratio 0.869 (5):0.131 (5). The three molecules reveal different hydrogen-bonding patterns. Each of them is involved in an intramolecular S(6) hydrogen-bonding motif, involving hydroxy groups as donor and acceptor. In the crystal, two independent molecules form dimers through hydrogen bonding between an OH donor and an acetate carbonyl acceptor, giving rise to R22(16) ring patterns. A single hydrogen bond between the OH group and a ketone carbonyl group is observed between two symmetry-independent molecules. EN The title compound, C31H48O7·0.04CH3COOH, is a polyoxygenated steroid obtained by selective chemical oxidation of 7-dehydrocholesteryl acetate. The asymmetric unit comprises three molecules of the steroid (Z′ = 3) and a molecule of acetic acid which has occupancy factor 0.131 (5). The geometric parameters of the independent molecules do not reveal significant differences. In one molecule, the terminal isopropyl group is disordered over two sets of sites with occupancy ratio 0.869 (5):0.131 (5). The three molecules reveal different hydrogen-bonding patterns. Each of them is involved in an intramolecular S(6) hydrogen-bonding motif, involving hydroxy groups as donor and acceptor. In the crystal, two independent molecules form dimers through hydrogen bonding between an OH donor and an acetate carbonyl acceptor, giving rise to R22(16) ring patterns. A single hydrogen bond between the OH group and a ketone carbonyl group is observed between two symmetry-independent molecules. text/html 3β,6β-Diacetoxy-5,9α-dihydroxy-5α-cholest-7-en-11-one acetic acid 0.04-solvate text 6 69 2013-05-11 Acta Crystallographica Section E: Structure Reports Online organic compounds o879 o880 http://scripts.iucr.org/cgi-bin/paper?fj2628 The title compound, C14H13N3O3·H2O, adopts an E conformation with respect to the azomethine bond and crystallizes in the amide form. An intramolecular O—H...N hydrogen bond occurs. In the crystal, the lattice water molecule plays a major role in the supramolecular architecture by interconnecting adjacent molecules into a three-dimensional netwrok by means of O—H...O, O—H...N and N—H...O hydrogen-bonding interactions. The structure also features two non-classical C—H...O interactions. urn:issn:1600-5368 Prasanna, M.K. Sithambaresan, M. Pradeepkumar, K. Kurup, M.R.P. 2013-05-15 doi:10.1107/S160053681301235X International Union of Crystallography The title compound, C14H13N3O3·H2O, adopts an E conformation with respect to the azomethine bond and crystallizes in the amide form. An intramolecular O—H...N hydrogen bond occurs. In the crystal, the lattice water molecule plays a major role in the supramolecular architecture by interconnecting adjacent molecules into a three-dimensional netwrok by means of O—H...O, O—H...N and N—H...O hydrogen-bonding interactions. The structure also features two non-classical C—H...O interactions. EN The title compound, C14H13N3O3·H2O, adopts an E conformation with respect to the azomethine bond and crystallizes in the amide form. An intramolecular O—H...N hydrogen bond occurs. In the crystal, the lattice water molecule plays a major role in the supramolecular architecture by interconnecting adjacent molecules into a three-dimensional netwrok by means of O—H...O, O—H...N and N—H...O hydrogen-bonding interactions. The structure also features two non-classical C—H...O interactions. text/html N′-[(E)-2-Hydroxy-5-methoxybenzylidene]pyridine-4-carbohydrazide monohydrate text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online organic compounds o881 o881 http://scripts.iucr.org/cgi-bin/paper?fy2093 In the molecule of the title compound, C25H24FN, the dihedral angle between the best planes of the quinoline fragment (rings A and B) and the benzene ring (C) is 9.51 (4)°. In the crystal, molecules are linked into centrosymmetric dimers via pairs of weak C—H...F interactions. The molecules are stacked into chains along the a axis by weak off-set π–π interactions between the A and C rings of translation-related molecules with a centroid–centroid distance of 3.6440 (2) Å. urn:issn:1600-5368 Kozubková, Z. Babjaková, E. Bartoš, P. Vícha, R. 2013-05-15 doi:10.1107/S1600536813012336 International Union of Crystallography In the molecule of the title compound, C25H24FN, the dihedral angle between the best planes of the quinoline fragment (rings A and B) and the benzene ring (C) is 9.51 (4)°. In the crystal, molecules are linked into centrosymmetric dimers via pairs of weak C—H...F interactions. The molecules are stacked into chains along the a axis by weak off-set π–π interactions between the A and C rings of translation-related molecules with a centroid–centroid distance of 3.6440 (2) Å. EN In the molecule of the title compound, C25H24FN, the dihedral angle between the best planes of the quinoline fragment (rings A and B) and the benzene ring (C) is 9.51 (4)°. In the crystal, molecules are linked into centrosymmetric dimers via pairs of weak C—H...F interactions. The molecules are stacked into chains along the a axis by weak off-set π–π interactions between the A and C rings of translation-related molecules with a centroid–centroid distance of 3.6440 (2) Å. text/html 4-(Adamantan-1-yl)-2-(4-fluorophenyl)quinoline text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online organic compounds o882 o882 http://scripts.iucr.org/cgi-bin/paper?lr2103 The title Schiff base, C23H27ClN2O adopts the phenol–imine tautomeric form, with an intramolecular O—H...N hydrogen bond, which generates an S(6) ring motif. Three C atoms of the heterocyclic moiety of the hexahydropyridoquinoline unit, as well as the two methyl groups bonded to one of these C atoms, are disordered over two set of sites, with anoccupancy ratio of 0.740 (4):0.260 (4). urn:issn:1600-5368 Kantar, E.N. Köysal, Y. Akdemir, N. Ağar, A.A. Soylu, M.S. 2013-05-15 doi:10.1107/S1600536813012579 International Union of Crystallography The title Schiff base, C23H27ClN2O adopts the phenol–imine tautomeric form, with an intramolecular O—H...N hydrogen bond, which generates an S(6) ring motif. Three C atoms of the heterocyclic moiety of the hexahydropyridoquinoline unit, as well as the two methyl groups bonded to one of these C atoms, are disordered over two set of sites, with anoccupancy ratio of 0.740 (4):0.260 (4). EN The title Schiff base, C23H27ClN2O adopts the phenol–imine tautomeric form, with an intramolecular O—H...N hydrogen bond, which generates an S(6) ring motif. Three C atoms of the heterocyclic moiety of the hexahydropyridoquinoline unit, as well as the two methyl groups bonded to one of these C atoms, are disordered over two set of sites, with anoccupancy ratio of 0.740 (4):0.260 (4). text/html 8-{(E)-[(4-Chlorophenyl)imino]methyl}-1,1,7,7-tetramethyl-1,2,3,5,6,7-hexahydropyrido[3,2,1-ij]quinolin-9-ol text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online organic compounds o883 o883 http://scripts.iucr.org/cgi-bin/paper?lh5611 In the cation of the title salt, C8H11N2+·Br−, the dihedral angle between the planes of the pyridinium ring and the allyl group is 79.4 (3)°. In the crystal, N—H...Br and weak C—H...Br hydrogen bonds link the cations and anions, forming chains of alternating R21(7) and R42(8) rings, which run parallel to the c-axis direction. The crystal studied was an inversion twin with components in a 0.753 (12):0.247 (12) ratio. urn:issn:1600-5368 Seethalakshmi, T. Venkatesan, P. Nallu, M. Lynch, D.E. Thamotharan, S. 2013-05-15 doi:10.1107/S1600536813012452 International Union of Crystallography In the cation of the title salt, C8H11N2+·Br−, the dihedral angle between the planes of the pyridinium ring and the allyl group is 79.4 (3)°. In the crystal, N—H...Br and weak C—H...Br hydrogen bonds link the cations and anions, forming chains of alternating R21(7) and R42(8) rings, which run parallel to the c-axis direction. The crystal studied was an inversion twin with components in a 0.753 (12):0.247 (12) ratio. EN In the cation of the title salt, C8H11N2+·Br−, the dihedral angle between the planes of the pyridinium ring and the allyl group is 79.4 (3)°. In the crystal, N—H...Br and weak C—H...Br hydrogen bonds link the cations and anions, forming chains of alternating R21(7) and R42(8) rings, which run parallel to the c-axis direction. The crystal studied was an inversion twin with components in a 0.753 (12):0.247 (12) ratio. text/html 1-Allyl-2-aminopyridin-1-ium bromide text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online organic compounds o884 o884 http://scripts.iucr.org/cgi-bin/paper?bt6903 The crystal structure of the title compound, C5H4N2O2, is built of acid molecules located on a mirror plane. They form sheets stacked along the b-axis direction. The molecules interact via O—H...N hydrogen bonds, forming [001] chains, and weak van der Waals interactions. urn:issn:1600-5368 Kiegiel, K. Starosta, W. Leciejewicz, J. 2013-05-15 doi:10.1107/S1600536813012610 International Union of Crystallography The crystal structure of the title compound, C5H4N2O2, is built of acid molecules located on a mirror plane. They form sheets stacked along the b-axis direction. The molecules interact via O—H...N hydrogen bonds, forming [001] chains, and weak van der Waals interactions. EN The crystal structure of the title compound, C5H4N2O2, is built of acid molecules located on a mirror plane. They form sheets stacked along the b-axis direction. The molecules interact via O—H...N hydrogen bonds, forming [001] chains, and weak van der Waals interactions. text/html Pyrimidine-4-carboxylic acid text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online organic compounds o885 o885 http://scripts.iucr.org/cgi-bin/paper?is5269 In the title compound, C24H23N3O2, the benzimidazole ring system makes dihedral angles of 7.28 (5) and 67.17 (5)°, respectively, with the planes of the benzene and phenyl rings, which in turn make a dihedral angle of 69.77 (6)°. In the crystal, molecules are connected by C—H...N and C—H...O interactions, forming a layer parallel to the bc plane. A π–π interaction, with a centroid–centroid distance of 3.656 (1) Å, is observed in the layer. urn:issn:1600-5368 Yeong, K.Y. Ali, M.A. Choon, T.S. Rosli, M.M. Razak, I.A. 2013-05-15 doi:10.1107/S1600536813012440 International Union of Crystallography In the title compound, C24H23N3O2, the benzimidazole ring system makes dihedral angles of 7.28 (5) and 67.17 (5)°, respectively, with the planes of the benzene and phenyl rings, which in turn make a dihedral angle of 69.77 (6)°. In the crystal, molecules are connected by C—H...N and C—H...O interactions, forming a layer parallel to the bc plane. A π–π interaction, with a centroid–centroid distance of 3.656 (1) Å, is observed in the layer. EN In the title compound, C24H23N3O2, the benzimidazole ring system makes dihedral angles of 7.28 (5) and 67.17 (5)°, respectively, with the planes of the benzene and phenyl rings, which in turn make a dihedral angle of 69.77 (6)°. In the crystal, molecules are connected by C—H...N and C—H...O interactions, forming a layer parallel to the bc plane. A π–π interaction, with a centroid–centroid distance of 3.656 (1) Å, is observed in the layer. text/html Ethyl 2-[4-(dimethylamino)phenyl]-1-phenyl-1H-benzimidazole-5-carboxylate text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online organic compounds o886 o886 http://scripts.iucr.org/cgi-bin/paper?tk5225 In the title compound, C21H21FO2S, the cyclohexyl ring adopts a chair conformation. The 2-fluorobenzene ring makes a dihedral angle of 38.68 (6)° with the mean plane [r.m.s. deviation = 0.018 (2) Å] of the benzofuran fragment. In the crystal, molecules are linked by pairs of C—H...O hydrogen bonds into dimers, which are further packed into stacks along the c axis by C—H...O hydrogen bonds. In addition, the stacked molecules exhibit S...O contacts [3.1733 (13) Å] involving the sulfinyl groups. The F atom is disordered over two positions, with site-occupancy factors of 0.961 (3) and 0.039 (3). urn:issn:1600-5368 Choi, H.D. Seo, P.J. Lee, U. 2013-05-15 doi:10.1107/S1600536813012701 International Union of Crystallography In the title compound, C21H21FO2S, the cyclohexyl ring adopts a chair conformation. The 2-fluorobenzene ring makes a dihedral angle of 38.68 (6)° with the mean plane [r.m.s. deviation = 0.018 (2) Å] of the benzofuran fragment. In the crystal, molecules are linked by pairs of C—H...O hydrogen bonds into dimers, which are further packed into stacks along the c axis by C—H...O hydrogen bonds. In addition, the stacked molecules exhibit S...O contacts [3.1733 (13) Å] involving the sulfinyl groups. The F atom is disordered over two positions, with site-occupancy factors of 0.961 (3) and 0.039 (3). EN In the title compound, C21H21FO2S, the cyclohexyl ring adopts a chair conformation. The 2-fluorobenzene ring makes a dihedral angle of 38.68 (6)° with the mean plane [r.m.s. deviation = 0.018 (2) Å] of the benzofuran fragment. In the crystal, molecules are linked by pairs of C—H...O hydrogen bonds into dimers, which are further packed into stacks along the c axis by C—H...O hydrogen bonds. In addition, the stacked molecules exhibit S...O contacts [3.1733 (13) Å] involving the sulfinyl groups. The F atom is disordered over two positions, with site-occupancy factors of 0.961 (3) and 0.039 (3). text/html 5-Cyclohexyl-2-(2-fluorophenyl)-3-methylsulfinyl-1-benzofuran text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online organic compounds o887 o887 http://scripts.iucr.org/cgi-bin/paper?qm2098 The title compound, C12H23NO2·0.5H2O, crystallized with two 2-(1-amino-4-tert-butylcyclohexyl)acetic acid molecules, which are present as zwitterions, and one water molecule in the asymmetric unit. The molecular structure of each zwitterion is stabilized by an intramolecular six-membered (C6 ) N—H...O hydrogen bond. In the crystal, the two independent zwitterions are linked head-to-head by N—H...O hydrogen bonds. Further O—H...O and N—H...O hydrogen bonds link the zwitterions and the water molecules, forming sandwich-like layers, with a hydrophilic filling and a hydrophobic exterior, lying parallel to the ab plane. urn:issn:1600-5368 Ahmad Wani, N. Gupta, V.K. Kant, R. Aravinda, S. Rai, R. 2013-05-15 doi:10.1107/S1600536813012725 International Union of Crystallography The title compound, C12H23NO2·0.5H2O, crystallized with two 2-(1-amino-4-tert-butylcyclohexyl)acetic acid molecules, which are present as zwitterions, and one water molecule in the asymmetric unit. The molecular structure of each zwitterion is stabilized by an intramolecular six-membered (C6 ) N—H...O hydrogen bond. In the crystal, the two independent zwitterions are linked head-to-head by N—H...O hydrogen bonds. Further O—H...O and N—H...O hydrogen bonds link the zwitterions and the water molecules, forming sandwich-like layers, with a hydrophilic filling and a hydrophobic exterior, lying parallel to the ab plane. EN The title compound, C12H23NO2·0.5H2O, crystallized with two 2-(1-amino-4-tert-butylcyclohexyl)acetic acid molecules, which are present as zwitterions, and one water molecule in the asymmetric unit. The molecular structure of each zwitterion is stabilized by an intramolecular six-membered (C6 ) N—H...O hydrogen bond. In the crystal, the two independent zwitterions are linked head-to-head by N—H...O hydrogen bonds. Further O—H...O and N—H...O hydrogen bonds link the zwitterions and the water molecules, forming sandwich-like layers, with a hydrophilic filling and a hydrophobic exterior, lying parallel to the ab plane. text/html 2-(1-Amino-4-tert-butylcyclohexyl)acetic acid (tBu-β3,3-Ac6c) hemihydrateIIIM communication number IIIM/1552/2013. text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online organic compounds o888 o888 http://scripts.iucr.org/cgi-bin/paper?rn2114 In the title compound, C19H12Cl2N2O4, the imine bond length of 1.257 (6) Å is typical of a double bond. The dihedral angle between the para-nitro benzene ring and the central benzene ring is 12.06 (3)° and that between the central benzene and the para-chloro benzene ring is 73.81 (2)°. An intramolecular O—H...N hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked together by two pairs of C—H...O interactions (to the same O atom acceptor), forming inversion dimers. A short Cl...Cl contact [3.232 (4) Å] is observed. urn:issn:1600-5368 Karadayı, N. Köysal, Y. Şahin, S. Coşkun, E. Büyükgüngör, O. 2013-05-15 doi:10.1107/S1600536813012518 International Union of Crystallography In the title compound, C19H12Cl2N2O4, the imine bond length of 1.257 (6) Å is typical of a double bond. The dihedral angle between the para-nitro benzene ring and the central benzene ring is 12.06 (3)° and that between the central benzene and the para-chloro benzene ring is 73.81 (2)°. An intramolecular O—H...N hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked together by two pairs of C—H...O interactions (to the same O atom acceptor), forming inversion dimers. A short Cl...Cl contact [3.232 (4) Å] is observed. EN In the title compound, C19H12Cl2N2O4, the imine bond length of 1.257 (6) Å is typical of a double bond. The dihedral angle between the para-nitro benzene ring and the central benzene ring is 12.06 (3)° and that between the central benzene and the para-chloro benzene ring is 73.81 (2)°. An intramolecular O—H...N hydrogen bond generates an S(6) ring motif. In the crystal, molecules are linked together by two pairs of C—H...O interactions (to the same O atom acceptor), forming inversion dimers. A short Cl...Cl contact [3.232 (4) Å] is observed. text/html 2-{[3-Chloro-4-(4-chlorophenoxy)phenyl]iminomethyl}-4-nitrophenol text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online organic compounds o889 o889 http://scripts.iucr.org/cgi-bin/paper?pk2470 The title compound, C60H76Si2, a formally anti-aromatic system containing 20-π electrons, contains a rare p-xylylene motif. This is displayed by the alternating short and long bonds. The outer rings possess nearly homogenous bond lengths. In the crystal, the molecules forms layers perpendicular to the c axis and within these layers there are two one-dimensional stacks with one stack that has a sp2 carbon contact of 3.283 (6) Å, less than the sum of the van der Waals radii. The center of the molecule sits on an inversion center. urn:issn:1600-5368 Rose, B.D. Zakharov, L.N. Haley, M.M. 2013-05-15 doi:10.1107/S160053681301218X International Union of Crystallography The title compound, C60H76Si2, a formally anti-aromatic system containing 20-π electrons, contains a rare p-xylylene motif. This is displayed by the alternating short and long bonds. The outer rings possess nearly homogenous bond lengths. In the crystal, the molecules forms layers perpendicular to the c axis and within these layers there are two one-dimensional stacks with one stack that has a sp2 carbon contact of 3.283 (6) Å, less than the sum of the van der Waals radii. The center of the molecule sits on an inversion center. EN The title compound, C60H76Si2, a formally anti-aromatic system containing 20-π electrons, contains a rare p-xylylene motif. This is displayed by the alternating short and long bonds. The outer rings possess nearly homogenous bond lengths. In the crystal, the molecules forms layers perpendicular to the c axis and within these layers there are two one-dimensional stacks with one stack that has a sp2 carbon contact of 3.283 (6) Å, less than the sum of the van der Waals radii. The center of the molecule sits on an inversion center. text/html 6,12-Bis[(tricyclohexylsilyl)ethynyl]indeno[1,2-b]fluorene text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online organic compounds o890 o890 http://scripts.iucr.org/cgi-bin/paper?bt6905 In the title compound, C12H10BrN3O, the dihedral angle between the mean planes of the 4-bromophenyl and pyrazin-2-yl rings is 54.6 (3)°. An intramolecular C—H...O hydrogen bond generates an S(6) graph-set motif. In the crystal, weak N—H...N hydrogen bonds link the molecules into chains along [100]. The chains are linked via C—H...N and C—H...O hydrogen bonds, forming two-dimensional networks lying parallel to the ab plane. urn:issn:1600-5368 Nayak, P.S. Narayana, B. Jasinski, J.P. Yathirajan, H.S. Sarojini, B.K. 2013-05-15 doi:10.1107/S1600536813012531 International Union of Crystallography In the title compound, C12H10BrN3O, the dihedral angle between the mean planes of the 4-bromophenyl and pyrazin-2-yl rings is 54.6 (3)°. An intramolecular C—H...O hydrogen bond generates an S(6) graph-set motif. In the crystal, weak N—H...N hydrogen bonds link the molecules into chains along [100]. The chains are linked via C—H...N and C—H...O hydrogen bonds, forming two-dimensional networks lying parallel to the ab plane. EN In the title compound, C12H10BrN3O, the dihedral angle between the mean planes of the 4-bromophenyl and pyrazin-2-yl rings is 54.6 (3)°. An intramolecular C—H...O hydrogen bond generates an S(6) graph-set motif. In the crystal, weak N—H...N hydrogen bonds link the molecules into chains along [100]. The chains are linked via C—H...N and C—H...O hydrogen bonds, forming two-dimensional networks lying parallel to the ab plane. text/html 2-(4-Bromophenyl)-N-(pyrazin-2-yl)acetamide text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online organic compounds o891 o891 http://scripts.iucr.org/cgi-bin/paper?su2596 In the title compound, C21H23NO3S, both the thiazole and oxazolidine rings adopt twist conformations. The mean plane of the thiazole ring makes a dihedral angle of 61.02 (7)° with the oxazolidine ring mean plane, and dihedral angles of 22.72 (6) and 75.07 (6)° with the benzene rings. The benzene rings are almost perpendicular to one another, making a dihedral angle of 89.14 (6)°. There are bifurcated intramolecular C—H...O hydrogen bonds in the molecular structure. In the crystal, molecules are linked via C—H...π interactions, forming chains propagating along [100]. urn:issn:1600-5368 Devi, S.K. Srinivasan, T. Purushothaman, S. Raghunathan, R. Velmurugan, D. 2013-05-15 doi:10.1107/S1600536813012804 International Union of Crystallography In the title compound, C21H23NO3S, both the thiazole and oxazolidine rings adopt twist conformations. The mean plane of the thiazole ring makes a dihedral angle of 61.02 (7)° with the oxazolidine ring mean plane, and dihedral angles of 22.72 (6) and 75.07 (6)° with the benzene rings. The benzene rings are almost perpendicular to one another, making a dihedral angle of 89.14 (6)°. There are bifurcated intramolecular C—H...O hydrogen bonds in the molecular structure. In the crystal, molecules are linked via C—H...π interactions, forming chains propagating along [100]. EN In the title compound, C21H23NO3S, both the thiazole and oxazolidine rings adopt twist conformations. The mean plane of the thiazole ring makes a dihedral angle of 61.02 (7)° with the oxazolidine ring mean plane, and dihedral angles of 22.72 (6) and 75.07 (6)° with the benzene rings. The benzene rings are almost perpendicular to one another, making a dihedral angle of 89.14 (6)°. There are bifurcated intramolecular C—H...O hydrogen bonds in the molecular structure. In the crystal, molecules are linked via C—H...π interactions, forming chains propagating along [100]. text/html 8,13,26-Trioxa-23-thia-21-azapentacyclo[18.6.0.02,7.014,19.021,25]hexacosa-2(7),3,5,14,16,18-hexaene text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online organic compounds o892 o892 http://scripts.iucr.org/cgi-bin/paper?bt6906 In the crystal of the title compound, C11H12O5S2, molecules are linked by O—H...O hydrogen bonds and C—H...O interactions, forming a three-dimensional network. urn:issn:1600-5368 Ravichandran, K. Manikannan, R. Muthusubramanian, S. Ramesh, P. Ponnuswamy, M.N. 2013-05-15 doi:10.1107/S1600536813012737 International Union of Crystallography In the crystal of the title compound, C11H12O5S2, molecules are linked by O—H...O hydrogen bonds and C—H...O interactions, forming a three-dimensional network. EN In the crystal of the title compound, C11H12O5S2, molecules are linked by O—H...O hydrogen bonds and C—H...O interactions, forming a three-dimensional network. text/html 4-(2-Hydroxyphenyl)-3,5-dithiaheptanedioic acid text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online organic compounds o893 o893 http://scripts.iucr.org/cgi-bin/paper?zl2547 In the title compound, C21H21FO2S, the cyclohexyl ring adopts a chair conformation. The 2-fluorophenyl ring makes a dihedral angle of 88.47 (4)° with the mean plane [r.m.s. deviation = 0.013 (1) Å] of the benzofuran fragment. In the crystal, molecules are linked by weak C—H...O and C—H...π interactions, forming chains propagating along [100]. The crystal structure also exhibits slipped π–π interactions between the furan rings of neighboring molecules [centroid-to-centroid distance = 3.397 (2) Å, interplanar distance = 3.346 (2) Å and slippage = 0.586 (2) Å]. urn:issn:1600-5368 Choi, H.D. Seo, P.J. Lee, U. 2013-05-15 doi:10.1107/S1600536813011902 International Union of Crystallography In the title compound, C21H21FO2S, the cyclohexyl ring adopts a chair conformation. The 2-fluorophenyl ring makes a dihedral angle of 88.47 (4)° with the mean plane [r.m.s. deviation = 0.013 (1) Å] of the benzofuran fragment. In the crystal, molecules are linked by weak C—H...O and C—H...π interactions, forming chains propagating along [100]. The crystal structure also exhibits slipped π–π interactions between the furan rings of neighboring molecules [centroid-to-centroid distance = 3.397 (2) Å, interplanar distance = 3.346 (2) Å and slippage = 0.586 (2) Å]. EN In the title compound, C21H21FO2S, the cyclohexyl ring adopts a chair conformation. The 2-fluorophenyl ring makes a dihedral angle of 88.47 (4)° with the mean plane [r.m.s. deviation = 0.013 (1) Å] of the benzofuran fragment. In the crystal, molecules are linked by weak C—H...O and C—H...π interactions, forming chains propagating along [100]. The crystal structure also exhibits slipped π–π interactions between the furan rings of neighboring molecules [centroid-to-centroid distance = 3.397 (2) Å, interplanar distance = 3.346 (2) Å and slippage = 0.586 (2) Å]. text/html 5-Cyclohexyl-3-(2-fluorophenylsulfinyl)-2-methyl-1-benzofuran text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online organic compounds o894 o894 http://scripts.iucr.org/cgi-bin/paper?xu5696 In the title compound, C16H12O4, the substituent benzene ring and methoxy group are twisted relative to the 4H-chromene skeleton by 24.1 (1) and 61.3 (1)°, respectively. In the crystal, molecules are connected by classical O—H...O and weak C—H...O hydrogen bonds, forming chains parallel to [201]. The 4H-chromene ring systems of adjacent molecules are either parallel or inclined at an angle of 28.9 (1)°. urn:issn:1600-5368 Serdiuk, I.E. Wera, M. Roshal, A.D. Błażejowski, J. 2013-05-15 doi:10.1107/S1600536813010982 International Union of Crystallography In the title compound, C16H12O4, the substituent benzene ring and methoxy group are twisted relative to the 4H-chromene skeleton by 24.1 (1) and 61.3 (1)°, respectively. In the crystal, molecules are connected by classical O—H...O and weak C—H...O hydrogen bonds, forming chains parallel to [201]. The 4H-chromene ring systems of adjacent molecules are either parallel or inclined at an angle of 28.9 (1)°. EN In the title compound, C16H12O4, the substituent benzene ring and methoxy group are twisted relative to the 4H-chromene skeleton by 24.1 (1) and 61.3 (1)°, respectively. In the crystal, molecules are connected by classical O—H...O and weak C—H...O hydrogen bonds, forming chains parallel to [201]. The 4H-chromene ring systems of adjacent molecules are either parallel or inclined at an angle of 28.9 (1)°. text/html 2-(4-Hydroxyphenyl)-3-methoxy-4H-chromen-4-one text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online organic compounds o895 o895 http://scripts.iucr.org/cgi-bin/paper?cv5405 The asymmetric unit of the title compound, C28H24N2O2S2, contains one-half molecule, which is completed by twofold rotation symmetry with the twofold axis passing through the mid-point of the central S—S bond. The planes of the two benzene rings linked by the disulfide chain form a dihedral angle of 76.1 (1)°, while the planes of the two benzene rings in the benzylideneaniline fragment form a dihedral angle of 48.9 (1)°. The crystal packing exhibits no significantly short intermolecular contacts. urn:issn:1600-5368 Xin, W. 2013-05-15 doi:10.1107/S1600536813011598 International Union of Crystallography The asymmetric unit of the title compound, C28H24N2O2S2, contains one-half molecule, which is completed by twofold rotation symmetry with the twofold axis passing through the mid-point of the central S—S bond. The planes of the two benzene rings linked by the disulfide chain form a dihedral angle of 76.1 (1)°, while the planes of the two benzene rings in the benzylideneaniline fragment form a dihedral angle of 48.9 (1)°. The crystal packing exhibits no significantly short intermolecular contacts. EN The asymmetric unit of the title compound, C28H24N2O2S2, contains one-half molecule, which is completed by twofold rotation symmetry with the twofold axis passing through the mid-point of the central S—S bond. The planes of the two benzene rings linked by the disulfide chain form a dihedral angle of 76.1 (1)°, while the planes of the two benzene rings in the benzylideneaniline fragment form a dihedral angle of 48.9 (1)°. The crystal packing exhibits no significantly short intermolecular contacts. text/html 1,2-Bis{2-[(4-methoxybenzylidene)amino]phenyl}disulfane text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online organic compounds o896 o896 http://scripts.iucr.org/cgi-bin/paper?bg2504 In the title compound, C11H9NO3, the phenyl and isoxazole rings form a dihedral angle of 56.64 (8)°. The carboxy group is almost in the same plane as the isoxazole ring with a C—C—C—O torsion angle of −3.3 (2)°. In the crystal, pairs of O—H...O hydrogen bonds link the molecules into head-to-head dimers. C—H...N hydrogen bonds and π–π stacking interactions between phenyl rings [centroid–centroid distance = 3.9614 (17)Å] link the dimers into a three-dimensional network. urn:issn:1600-5368 Chandra Srikantamurthy, N. Vishalakshi, G.J. Jeyaseelan, S. Umesha, K.B. Mahendra, M. 2013-05-15 doi:10.1107/S1600536813011410 International Union of Crystallography In the title compound, C11H9NO3, the phenyl and isoxazole rings form a dihedral angle of 56.64 (8)°. The carboxy group is almost in the same plane as the isoxazole ring with a C—C—C—O torsion angle of −3.3 (2)°. In the crystal, pairs of O—H...O hydrogen bonds link the molecules into head-to-head dimers. C—H...N hydrogen bonds and π–π stacking interactions between phenyl rings [centroid–centroid distance = 3.9614 (17)Å] link the dimers into a three-dimensional network. EN In the title compound, C11H9NO3, the phenyl and isoxazole rings form a dihedral angle of 56.64 (8)°. The carboxy group is almost in the same plane as the isoxazole ring with a C—C—C—O torsion angle of −3.3 (2)°. In the crystal, pairs of O—H...O hydrogen bonds link the molecules into head-to-head dimers. C—H...N hydrogen bonds and π–π stacking interactions between phenyl rings [centroid–centroid distance = 3.9614 (17)Å] link the dimers into a three-dimensional network. text/html 5-Methyl-3-phenylisoxazole-4-carboxylic acid text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online organic compounds o897 o897 http://scripts.iucr.org/cgi-bin/paper?bt6902 In the title compound, C19H19NO3S, the thiazole and oxazolidine rings each adopt an envelope conformation, with the S and O atoms as the respective flap atoms. The thiazole and oxazolidine rings (all atoms) make a dihedral angle of 66.39 (11)° while the phenyl rings subtend a dihedral angle of 22.71 (10)°. urn:issn:1600-5368 Devi, S.K. Srinivasan, T. Purushothaman, S. Raghunathan, R. Velmurugan, D. 2013-05-15 doi:10.1107/S1600536813012798 International Union of Crystallography In the title compound, C19H19NO3S, the thiazole and oxazolidine rings each adopt an envelope conformation, with the S and O atoms as the respective flap atoms. The thiazole and oxazolidine rings (all atoms) make a dihedral angle of 66.39 (11)° while the phenyl rings subtend a dihedral angle of 22.71 (10)°. EN In the title compound, C19H19NO3S, the thiazole and oxazolidine rings each adopt an envelope conformation, with the S and O atoms as the respective flap atoms. The thiazole and oxazolidine rings (all atoms) make a dihedral angle of 66.39 (11)° while the phenyl rings subtend a dihedral angle of 22.71 (10)°. text/html 8,11,24-Trioxa-21-thia-19-azapentacyclo[16.6.0.02,7.012,17.019,23]tetracosa-2(7),3,5,12,14,16-hexaene text 6 69 2013-05-15 Acta Crystallographica Section E: Structure Reports Online organic compounds o898 o898 http://scripts.iucr.org/cgi-bin/paper?zl2550 In the crystal structure of the title salt, C17H32N42+·2C24H20B−, the C—N bond lengths in the CN3 unit of the guanidinium ion are 1.323 (4), 1.336 (5) and 1.337 (5) Å, indicating partial double-bond character in each. The C atom of this unit is bonded to the three N atoms in a nearly ideal trigonal–planar geometry [N—C—N angles = 117.7 (4), 120.9 (3) and 121.4 (3)°] and the positive charge is delocalized in the CN3 plane. The bonds between the N atoms and the terminal C-methyl groups of the guanidinium moiety all have values close to a typical single bond [1.452 (5)–1.484 (6) Å]. In the crystal, C—H...π interactions are present between guanidinium H atoms and the phenyl rings of both tetraphenylborate ions. This leads to the formation of a two-dimensional supramolecular pattern along the ab plane. urn:issn:1600-5368 Tiritiris, I. 2013-05-18 doi:10.1107/S1600536813012786 International Union of Crystallography In the crystal structure of the title salt, C17H32N42+·2C24H20B−, the C—N bond lengths in the CN3 unit of the guanidinium ion are 1.323 (4), 1.336 (5) and 1.337 (5) Å, indicating partial double-bond character in each. The C atom of this unit is bonded to the three N atoms in a nearly ideal trigonal–planar geometry [N—C—N angles = 117.7 (4), 120.9 (3) and 121.4 (3)°] and the positive charge is delocalized in the CN3 plane. The bonds between the N atoms and the terminal C-methyl groups of the guanidinium moiety all have values close to a typical single bond [1.452 (5)–1.484 (6) Å]. In the crystal, C—H...π interactions are present between guanidinium H atoms and the phenyl rings of both tetraphenylborate ions. This leads to the formation of a two-dimensional supramolecular pattern along the ab plane. EN In the crystal structure of the title salt, C17H32N42+·2C24H20B−, the C—N bond lengths in the CN3 unit of the guanidinium ion are 1.323 (4), 1.336 (5) and 1.337 (5) Å, indicating partial double-bond character in each. The C atom of this unit is bonded to the three N atoms in a nearly ideal trigonal–planar geometry [N—C—N angles = 117.7 (4), 120.9 (3) and 121.4 (3)°] and the positive charge is delocalized in the CN3 plane. The bonds between the N atoms and the terminal C-methyl groups of the guanidinium moiety all have values close to a typical single bond [1.452 (5)–1.484 (6) Å]. In the crystal, C—H...π interactions are present between guanidinium H atoms and the phenyl rings of both tetraphenylborate ions. This leads to the formation of a two-dimensional supramolecular pattern along the ab plane. text/html N-[3-(Benzyldimethylazaniumyl)propyl]-N′,N′,N′′,N′′-tetramethylguanidinium bis(tetraphenylborate) text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o899 o899 http://scripts.iucr.org/cgi-bin/paper?hg5313 In the title compound, C14H10BrF2NO, the dihedral angle between the mean planes of the 4-bromophenyl and 3,4-difluorophenyl rings is 66.4 (1)°. These two planes are twisted by 40.0 (5) and 86.3 (2)°, respectively, from that of the acetamide group. In the crystal, N—H...O hydrogen bonds and weak C—H...O and C—H...F interactions form infinite chains along [100]. urn:issn:1600-5368 Praveen, A.S. Yathirajan, H.S. Jasinski, J.P. Keeley, A.C. Narayana, B. Sarojini, B.K. 2013-05-18 doi:10.1107/S1600536813012865 International Union of Crystallography In the title compound, C14H10BrF2NO, the dihedral angle between the mean planes of the 4-bromophenyl and 3,4-difluorophenyl rings is 66.4 (1)°. These two planes are twisted by 40.0 (5) and 86.3 (2)°, respectively, from that of the acetamide group. In the crystal, N—H...O hydrogen bonds and weak C—H...O and C—H...F interactions form infinite chains along [100]. EN In the title compound, C14H10BrF2NO, the dihedral angle between the mean planes of the 4-bromophenyl and 3,4-difluorophenyl rings is 66.4 (1)°. These two planes are twisted by 40.0 (5) and 86.3 (2)°, respectively, from that of the acetamide group. In the crystal, N—H...O hydrogen bonds and weak C—H...O and C—H...F interactions form infinite chains along [100]. text/html 2-(4-Bromophenyl)-N-(3,4-difluorophenyl)acetamide text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o900 o901 http://scripts.iucr.org/cgi-bin/paper?pk2477 In the crystal of the title compound, C26H31N3O2, pairs of N—H...O hydrogen bonds link molecules, forming inversion dimers, which enclose an R22(20) ring motif. One N atom does not form hydrogen bonds and lies in a hydrophobic pocket with closest intermolecular contacts of 4.196 (2) and 4.262 (2) Å. urn:issn:1600-5368 Roberts, S.A. Saha, B. Frett, B. Li, H.-Y. 2013-05-18 doi:10.1107/S1600536813012877 International Union of Crystallography In the crystal of the title compound, C26H31N3O2, pairs of N—H...O hydrogen bonds link molecules, forming inversion dimers, which enclose an R22(20) ring motif. One N atom does not form hydrogen bonds and lies in a hydrophobic pocket with closest intermolecular contacts of 4.196 (2) and 4.262 (2) Å. EN In the crystal of the title compound, C26H31N3O2, pairs of N—H...O hydrogen bonds link molecules, forming inversion dimers, which enclose an R22(20) ring motif. One N atom does not form hydrogen bonds and lies in a hydrophobic pocket with closest intermolecular contacts of 4.196 (2) and 4.262 (2) Å. text/html (Z)-N-tert-Butyl-2-(4-methoxyanilino)-N′-(4-methoxyphenyl)-2-phenylacetimidamide text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o902 o902 http://scripts.iucr.org/cgi-bin/paper?rz5061 The molecule of the title compound, C15H15NO2, adopts a trans conformation with respect to the methylidene C=N bond and is twisted with a dihedral angle of 26.31 (5)° between the two substituted benzene rings. The ethoxy group is almost coplanar with the bound benzene ring with a C—O—C—C torsion angle of −179.08 (9)°. In the crystal, molecules are linked by O—H...N hydrogen bonds and weak C—H...O interactions into chains propagating in the [011] and [01-1] directions. C—H...π interactions are also present. urn:issn:1600-5368 Kaewmanee, N. Chantrapromma, S. Boonnak, N. Fun, H.-K. 2013-05-18 doi:10.1107/S1600536813012580 International Union of Crystallography The molecule of the title compound, C15H15NO2, adopts a trans conformation with respect to the methylidene C=N bond and is twisted with a dihedral angle of 26.31 (5)° between the two substituted benzene rings. The ethoxy group is almost coplanar with the bound benzene ring with a C—O—C—C torsion angle of −179.08 (9)°. In the crystal, molecules are linked by O—H...N hydrogen bonds and weak C—H...O interactions into chains propagating in the [011] and [01-1] directions. C—H...π interactions are also present. EN The molecule of the title compound, C15H15NO2, adopts a trans conformation with respect to the methylidene C=N bond and is twisted with a dihedral angle of 26.31 (5)° between the two substituted benzene rings. The ethoxy group is almost coplanar with the bound benzene ring with a C—O—C—C torsion angle of −179.08 (9)°. In the crystal, molecules are linked by O—H...N hydrogen bonds and weak C—H...O interactions into chains propagating in the [011] and [01-1] directions. C—H...π interactions are also present. text/html 4-[(E)-(4-Ethoxybenzylidene)amino]phenol text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o903 o904 http://scripts.iucr.org/cgi-bin/paper?bt6904 The molecules of the title compound, C16H18N2, exists in a trans conformation with respect to the C=N bond [1.270 (3) Å]. The least-squares plane of the dimethylamino group makes a dihedral angle of 1.3 (2)° with the ring to which it is attached. The dihedral angle between the two aromatic rings is 11.70 (2)°. The crystal structure features weak C—H...π interactions. urn:issn:1600-5368 Balachandar, R.K. Kalainathan, S. Eappen, S.M. Podder, J. 2013-05-18 doi:10.1107/S160053681301249X International Union of Crystallography The molecules of the title compound, C16H18N2, exists in a trans conformation with respect to the C=N bond [1.270 (3) Å]. The least-squares plane of the dimethylamino group makes a dihedral angle of 1.3 (2)° with the ring to which it is attached. The dihedral angle between the two aromatic rings is 11.70 (2)°. The crystal structure features weak C—H...π interactions. EN The molecules of the title compound, C16H18N2, exists in a trans conformation with respect to the C=N bond [1.270 (3) Å]. The least-squares plane of the dimethylamino group makes a dihedral angle of 1.3 (2)° with the ring to which it is attached. The dihedral angle between the two aromatic rings is 11.70 (2)°. The crystal structure features weak C—H...π interactions. text/html N-[4-(Dimethylamino)benzylidene]-4-methylaniline text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o905 o905 http://scripts.iucr.org/cgi-bin/paper?bx2440 The asymmetric unit of the title compound, C17H20N4S, contains two independent molecules, the main difference between them being the dihedral angles between the benzene rings [19.99 (17) and 9.72 (17)°]. The molecules both have a trans conformation about the C=N double bond and intramolecular C—H...S and N—H...N hydrogen bonds are observed in both molecules. In the crystal, molecules are linked by weak N—H...S hydrogen bonds with graph-set motif R22(8). In each molecule, all but one of the N atoms and both the S atoms are involved in hydrogen bonding. urn:issn:1600-5368 Huang, R.-Y. Xu, Q.-J. Lin, L.-R. 2013-05-18 doi:10.1107/S1600536813012890 International Union of Crystallography The asymmetric unit of the title compound, C17H20N4S, contains two independent molecules, the main difference between them being the dihedral angles between the benzene rings [19.99 (17) and 9.72 (17)°]. The molecules both have a trans conformation about the C=N double bond and intramolecular C—H...S and N—H...N hydrogen bonds are observed in both molecules. In the crystal, molecules are linked by weak N—H...S hydrogen bonds with graph-set motif R22(8). In each molecule, all but one of the N atoms and both the S atoms are involved in hydrogen bonding. EN The asymmetric unit of the title compound, C17H20N4S, contains two independent molecules, the main difference between them being the dihedral angles between the benzene rings [19.99 (17) and 9.72 (17)°]. The molecules both have a trans conformation about the C=N double bond and intramolecular C—H...S and N—H...N hydrogen bonds are observed in both molecules. In the crystal, molecules are linked by weak N—H...S hydrogen bonds with graph-set motif R22(8). In each molecule, all but one of the N atoms and both the S atoms are involved in hydrogen bonding. text/html 1-[4-(Dimethylamino)benzylidene]-4-o-tolylthiosemicarbazide text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o906 o907 http://scripts.iucr.org/cgi-bin/paper?rk2402 In the title compound, C18H10O8·4C2H6OS, the mid-point of the triple bond of the main molecule is located on a special position, i.e. about an inversion center. The carboxyl groups are twisted slightly out of the planes of the aromatic rings to which they are attached, making dihedral angles of 24.89 (1) and 7.40 (2)°. The cystal packing features strong O—H...O hydrogen bonds, weaker C—H...O interactions and O...S contacts [3.0981 (11) Å] and displays channel-like voids extending along the a-axis direction which contain the dimethyl sulfoxide solvent molecules. urn:issn:1600-5368 Münch, A.S. Katzsch, F. Weber, E. Mertens, F.O.R.L. 2013-05-18 doi:10.1107/S1600536813013068 International Union of Crystallography In the title compound, C18H10O8·4C2H6OS, the mid-point of the triple bond of the main molecule is located on a special position, i.e. about an inversion center. The carboxyl groups are twisted slightly out of the planes of the aromatic rings to which they are attached, making dihedral angles of 24.89 (1) and 7.40 (2)°. The cystal packing features strong O—H...O hydrogen bonds, weaker C—H...O interactions and O...S contacts [3.0981 (11) Å] and displays channel-like voids extending along the a-axis direction which contain the dimethyl sulfoxide solvent molecules. EN In the title compound, C18H10O8·4C2H6OS, the mid-point of the triple bond of the main molecule is located on a special position, i.e. about an inversion center. The carboxyl groups are twisted slightly out of the planes of the aromatic rings to which they are attached, making dihedral angles of 24.89 (1) and 7.40 (2)°. The cystal packing features strong O—H...O hydrogen bonds, weaker C—H...O interactions and O...S contacts [3.0981 (11) Å] and displays channel-like voids extending along the a-axis direction which contain the dimethyl sulfoxide solvent molecules. text/html 5,5′-(Ethyne-1,2-diyl)diisophthalic acid dimethyl sulfoxide tetrasolvate text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o908 o909 http://scripts.iucr.org/cgi-bin/paper?su2590 In the title molecular salt, C6H9N2+·C7H4NO4−, the original pyridine N atom of 2-amino-4-methylpyridine is protonated and the carboxylic acid group of nitrobenzoic acid is deprotonated. In the crystal, the ions are linked by N—H...O hydrogen bonds, forming chains propagating along [001]. The chains are linked via C—H...O hydrogen bonds, forming two-dimensional networks lying parallel to the bc plane. urn:issn:1600-5368 Muralidharan, S. Elavarasu, N. Srinivasan, T. Gopalakrishnan, R. Velmurugan, D. 2013-05-18 doi:10.1107/S1600536813012919 International Union of Crystallography In the title molecular salt, C6H9N2+·C7H4NO4−, the original pyridine N atom of 2-amino-4-methylpyridine is protonated and the carboxylic acid group of nitrobenzoic acid is deprotonated. In the crystal, the ions are linked by N—H...O hydrogen bonds, forming chains propagating along [001]. The chains are linked via C—H...O hydrogen bonds, forming two-dimensional networks lying parallel to the bc plane. EN In the title molecular salt, C6H9N2+·C7H4NO4−, the original pyridine N atom of 2-amino-4-methylpyridine is protonated and the carboxylic acid group of nitrobenzoic acid is deprotonated. In the crystal, the ions are linked by N—H...O hydrogen bonds, forming chains propagating along [001]. The chains are linked via C—H...O hydrogen bonds, forming two-dimensional networks lying parallel to the bc plane. text/html 2-Amino-4-methylpyridinium 2-nitrobenzoate text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o910 o910 http://scripts.iucr.org/cgi-bin/paper?cv5408 The title compound, C17H12O, has an E conformation about the C=C bond. The C—C[triple-bond]C—C torsion angle is 7.7 (2)°, and the mean planes of the phenylethylenone [r.m.s. deviation = 0.059 (1) Å] and phenylacetylene [r.m.s. deviation = 0.023 (1) Å] fragments form a dihedral angle of 14.16 (7)°. In the crystal, weak C—H...O interactions link the molecules into zigzag chains propagated in [010]. urn:issn:1600-5368 Bunev, A.S. Statsyuk, V.E. Utekhina, N.V. Khrustalev, V.N. 2013-05-18 doi:10.1107/S1600536813013044 International Union of Crystallography The title compound, C17H12O, has an E conformation about the C=C bond. The C—C[triple-bond]C—C torsion angle is 7.7 (2)°, and the mean planes of the phenylethylenone [r.m.s. deviation = 0.059 (1) Å] and phenylacetylene [r.m.s. deviation = 0.023 (1) Å] fragments form a dihedral angle of 14.16 (7)°. In the crystal, weak C—H...O interactions link the molecules into zigzag chains propagated in [010]. EN The title compound, C17H12O, has an E conformation about the C=C bond. The C—C[triple-bond]C—C torsion angle is 7.7 (2)°, and the mean planes of the phenylethylenone [r.m.s. deviation = 0.059 (1) Å] and phenylacetylene [r.m.s. deviation = 0.023 (1) Å] fragments form a dihedral angle of 14.16 (7)°. In the crystal, weak C—H...O interactions link the molecules into zigzag chains propagated in [010]. text/html (E)-1,5-Diphenylpent-2-en-4-yn-1-one text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o911 o911 http://scripts.iucr.org/cgi-bin/paper?yk2092 The asymmetric unit of the title compound, 2C18H12O4·C2H6OS·2H2O, consists of four crystallographically independent molecules of 5-(naphthalen-1-yl)isophthalic acid, two dimethyl sulfoxide and four water molecules. The dihedral angles formed by the the planes of the aromatic fragments of the organic molecules range from 57.4 (1) to 59.1 (1)°. In the crystal, multiple O—H...O hydrogen bonds link the water molecules with the carbonyl and sulfoxide groups, giving rise to double ribbons along the b-axis direction. urn:issn:1600-5368 Vetter, A. Seichter, W. Weber, E. 2013-05-18 doi:10.1107/S1600536813012361 International Union of Crystallography The asymmetric unit of the title compound, 2C18H12O4·C2H6OS·2H2O, consists of four crystallographically independent molecules of 5-(naphthalen-1-yl)isophthalic acid, two dimethyl sulfoxide and four water molecules. The dihedral angles formed by the the planes of the aromatic fragments of the organic molecules range from 57.4 (1) to 59.1 (1)°. In the crystal, multiple O—H...O hydrogen bonds link the water molecules with the carbonyl and sulfoxide groups, giving rise to double ribbons along the b-axis direction. EN The asymmetric unit of the title compound, 2C18H12O4·C2H6OS·2H2O, consists of four crystallographically independent molecules of 5-(naphthalen-1-yl)isophthalic acid, two dimethyl sulfoxide and four water molecules. The dihedral angles formed by the the planes of the aromatic fragments of the organic molecules range from 57.4 (1) to 59.1 (1)°. In the crystal, multiple O—H...O hydrogen bonds link the water molecules with the carbonyl and sulfoxide groups, giving rise to double ribbons along the b-axis direction. text/html 5-(Naphthalen-1-yl)isophthalic acid–dimethyl sulfoxide–water (2/1/2) text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o912 o913 http://scripts.iucr.org/cgi-bin/paper?lx2280 In the title compound, C40H30Cl2N2O4, the two benzene rings of the biphenyl unit are twisted with respect to each other, making a dihedral angle of 73.07 (4)°. The benzene rings of the benzamide groups form dihedral angles of 77.09 (5) and 55.48 (6)° with the central biphenyl moiety. In the crystal, molecules are linked through N—H...O hydrogen bonds to form a fused R22(38) ring motif which forms a supermolecular ribbon network extending along the [100] plane. In the two 4-chlorophenyl rings, the five C atoms and their attached H atoms are disordered over two sets of sites, with site-occupancy factors of 0.657 (15):0.343 (15) and 0.509 (13):0.491 (13). urn:issn:1600-5368 Rajadurai, R. Padmanabhan, R. Meenakshi Sundaram, S.S. Ananthan, S. 2013-05-18 doi:10.1107/S160053681301009X International Union of Crystallography In the title compound, C40H30Cl2N2O4, the two benzene rings of the biphenyl unit are twisted with respect to each other, making a dihedral angle of 73.07 (4)°. The benzene rings of the benzamide groups form dihedral angles of 77.09 (5) and 55.48 (6)° with the central biphenyl moiety. In the crystal, molecules are linked through N—H...O hydrogen bonds to form a fused R22(38) ring motif which forms a supermolecular ribbon network extending along the [100] plane. In the two 4-chlorophenyl rings, the five C atoms and their attached H atoms are disordered over two sets of sites, with site-occupancy factors of 0.657 (15):0.343 (15) and 0.509 (13):0.491 (13). EN In the title compound, C40H30Cl2N2O4, the two benzene rings of the biphenyl unit are twisted with respect to each other, making a dihedral angle of 73.07 (4)°. The benzene rings of the benzamide groups form dihedral angles of 77.09 (5) and 55.48 (6)° with the central biphenyl moiety. In the crystal, molecules are linked through N—H...O hydrogen bonds to form a fused R22(38) ring motif which forms a supermolecular ribbon network extending along the [100] plane. In the two 4-chlorophenyl rings, the five C atoms and their attached H atoms are disordered over two sets of sites, with site-occupancy factors of 0.657 (15):0.343 (15) and 0.509 (13):0.491 (13). text/html 3,3′-{[(Biphenyl-2,2′-diyl)bis(methylene)]bis(oxy)}bis[N-(4-chlorophenyl)benzamide] text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o914 o915 http://scripts.iucr.org/cgi-bin/paper?zp2003 The asymmetric unit of the title compound, C10H8N2S2, is composed of two independent half-molecules, each residing on a center of symmetry. In the crystal, weak C—H...π interactions join the two symmetry-independent molecules together into interlinked chains parallel to [011]. The crystal structure was refined as a two-component pseudo-merohedral twin using the twin law 001 0-10 100. The refined domain fractions are 0.516 (3) and 0.484 (3). urn:issn:1600-5368 Geiger, D.K. Geiger, H.C. Szczesniak, L.M. 2013-05-18 doi:10.1107/S1600536813013275 International Union of Crystallography The asymmetric unit of the title compound, C10H8N2S2, is composed of two independent half-molecules, each residing on a center of symmetry. In the crystal, weak C—H...π interactions join the two symmetry-independent molecules together into interlinked chains parallel to [011]. The crystal structure was refined as a two-component pseudo-merohedral twin using the twin law 001 0-10 100. The refined domain fractions are 0.516 (3) and 0.484 (3). EN The asymmetric unit of the title compound, C10H8N2S2, is composed of two independent half-molecules, each residing on a center of symmetry. In the crystal, weak C—H...π interactions join the two symmetry-independent molecules together into interlinked chains parallel to [011]. The crystal structure was refined as a two-component pseudo-merohedral twin using the twin law 001 0-10 100. The refined domain fractions are 0.516 (3) and 0.484 (3). text/html Thiophene-2-carbaldehyde azine text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o916 o916 http://scripts.iucr.org/cgi-bin/paper?zq2199 The title compound, C20H47NO6Si4, was synthesized by per-O-trimethylsilylation of N-acetyl-d-glucosamine using chlorotrimethylsilane in the presence of hexamethyldisiloxane. The trimethylsilyl group and acetamido group are located on the same side of the pyran ring, showing an α-configuration glycoside. One of the trimethylsilyl groups is disordered over two orientations, with site-occupancy factors of 0.625 (9) and 0.375 (9). In the crystal, N—H...O hydrogen bonds link the molecules into supramolecular chains along the a-axis direction. urn:issn:1600-5368 Cheng, Z.-D. Cui, Y.-L. Mao, J.-W. 2013-05-18 doi:10.1107/S160053681301266X International Union of Crystallography The title compound, C20H47NO6Si4, was synthesized by per-O-trimethylsilylation of N-acetyl-d-glucosamine using chlorotrimethylsilane in the presence of hexamethyldisiloxane. The trimethylsilyl group and acetamido group are located on the same side of the pyran ring, showing an α-configuration glycoside. One of the trimethylsilyl groups is disordered over two orientations, with site-occupancy factors of 0.625 (9) and 0.375 (9). In the crystal, N—H...O hydrogen bonds link the molecules into supramolecular chains along the a-axis direction. EN The title compound, C20H47NO6Si4, was synthesized by per-O-trimethylsilylation of N-acetyl-d-glucosamine using chlorotrimethylsilane in the presence of hexamethyldisiloxane. The trimethylsilyl group and acetamido group are located on the same side of the pyran ring, showing an α-configuration glycoside. One of the trimethylsilyl groups is disordered over two orientations, with site-occupancy factors of 0.625 (9) and 0.375 (9). In the crystal, N—H...O hydrogen bonds link the molecules into supramolecular chains along the a-axis direction. text/html 2-Acetylamino-1,3,4,6-tetra-O-(trimethylsilyl)-2-deoxy-α-d-glucopyranose text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o917 o917 http://scripts.iucr.org/cgi-bin/paper?ds2228 In the title compound, C27H22O2, the acetyl group is nearly coplanar with the the ring to which it attacted [O—C—C—C torsion angle = −5.5 (3)°]. The three phenyl groups of the triphenylmethyl substituent are mutually nearly perpendicular, making dihedral angles of 89.87 (11) and 78.29 (11) and 60.34 (11)°. Two intramolecular C—H... O hydrogen bonds occur. In the crystal, C—H... O hydrogen bonds link the moleclues into chains along the b-axis direction. urn:issn:1600-5368 Zhao, P. 2013-05-18 doi:10.1107/S1600536813012956 International Union of Crystallography In the title compound, C27H22O2, the acetyl group is nearly coplanar with the the ring to which it attacted [O—C—C—C torsion angle = −5.5 (3)°]. The three phenyl groups of the triphenylmethyl substituent are mutually nearly perpendicular, making dihedral angles of 89.87 (11) and 78.29 (11) and 60.34 (11)°. Two intramolecular C—H... O hydrogen bonds occur. In the crystal, C—H... O hydrogen bonds link the moleclues into chains along the b-axis direction. EN In the title compound, C27H22O2, the acetyl group is nearly coplanar with the the ring to which it attacted [O—C—C—C torsion angle = −5.5 (3)°]. The three phenyl groups of the triphenylmethyl substituent are mutually nearly perpendicular, making dihedral angles of 89.87 (11) and 78.29 (11) and 60.34 (11)°. Two intramolecular C—H... O hydrogen bonds occur. In the crystal, C—H... O hydrogen bonds link the moleclues into chains along the b-axis direction. text/html 1-[2-(Trityloxy)phenyl]ethanone text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o918 o918 http://scripts.iucr.org/cgi-bin/paper?rz5063 In the molecule of the title compound, C13H14O4, the benzene ring forms dihedral angles of 18.60 (7) and 81.36 (8)° with the two arms of the malonate moiety. The crystal structure features C—H...O interactions, which form chains running parallel to the b axis. urn:issn:1600-5368 Barakat, A. Al-Majid, A.M. Mabkhot, Y.N. Choudhary, M.I. Yousuf, S. 2013-05-18 doi:10.1107/S1600536813012464 International Union of Crystallography In the molecule of the title compound, C13H14O4, the benzene ring forms dihedral angles of 18.60 (7) and 81.36 (8)° with the two arms of the malonate moiety. The crystal structure features C—H...O interactions, which form chains running parallel to the b axis. EN In the molecule of the title compound, C13H14O4, the benzene ring forms dihedral angles of 18.60 (7) and 81.36 (8)° with the two arms of the malonate moiety. The crystal structure features C—H...O interactions, which form chains running parallel to the b axis. text/html Dimethyl 2-(4-methylbenzylidene)malonate text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o919 o919 http://scripts.iucr.org/cgi-bin/paper?xu5706 In the title compound, C16H12ClFO2S, the 4-fluorophenyl ring makes a dihedral angle of 16.43 (4)° with the mean plane [r.m.s. deviation = 0.012 (1) Å] of the benzofuran fragment. In the crystal, molecules are linked by pairs of Cl...O contacts [3.1839 (12) Å] into inversion dimers, which are further packed into stacks along the b axis by weak C—H...O hydrogen bonds. urn:issn:1600-5368 Choi, H.D. Seo, P.J. Lee, U. 2013-05-18 doi:10.1107/S1600536813013172 International Union of Crystallography In the title compound, C16H12ClFO2S, the 4-fluorophenyl ring makes a dihedral angle of 16.43 (4)° with the mean plane [r.m.s. deviation = 0.012 (1) Å] of the benzofuran fragment. In the crystal, molecules are linked by pairs of Cl...O contacts [3.1839 (12) Å] into inversion dimers, which are further packed into stacks along the b axis by weak C—H...O hydrogen bonds. EN In the title compound, C16H12ClFO2S, the 4-fluorophenyl ring makes a dihedral angle of 16.43 (4)° with the mean plane [r.m.s. deviation = 0.012 (1) Å] of the benzofuran fragment. In the crystal, molecules are linked by pairs of Cl...O contacts [3.1839 (12) Å] into inversion dimers, which are further packed into stacks along the b axis by weak C—H...O hydrogen bonds. text/html 5-Chloro-2-(4-fluorophenyl)-7-methyl-3-methylsulfinyl-1-benzofuran text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o920 o920 http://scripts.iucr.org/cgi-bin/paper?xu5700 The title compound, C21H23NSi, was synthesized by Sonogashira-type reaction of 1-ethyl-3-iodo-2-phenyl-1H-indole with trimethylsilylacetylene. The indole ring system is nearly planar [maximum atomic deviation = 0.0244 (15) Å] and is oriented at a dihedral angle of 51.48 (4)° with respect to the phenyl ring. The supramolecular aggregation is completed by weak C—H...π interactions of the methylene and phenyl groups with the benzene and pyrrole rings of the indole ring system. The methyl groups of the trimethylsilyl unit are equally disordered over two sets of sites. urn:issn:1600-5368 Baglai, I. Maraval, V. Duhayon, C. Chauvin, R. 2013-05-18 doi:10.1107/S1600536813012671 International Union of Crystallography The title compound, C21H23NSi, was synthesized by Sonogashira-type reaction of 1-ethyl-3-iodo-2-phenyl-1H-indole with trimethylsilylacetylene. The indole ring system is nearly planar [maximum atomic deviation = 0.0244 (15) Å] and is oriented at a dihedral angle of 51.48 (4)° with respect to the phenyl ring. The supramolecular aggregation is completed by weak C—H...π interactions of the methylene and phenyl groups with the benzene and pyrrole rings of the indole ring system. The methyl groups of the trimethylsilyl unit are equally disordered over two sets of sites. EN The title compound, C21H23NSi, was synthesized by Sonogashira-type reaction of 1-ethyl-3-iodo-2-phenyl-1H-indole with trimethylsilylacetylene. The indole ring system is nearly planar [maximum atomic deviation = 0.0244 (15) Å] and is oriented at a dihedral angle of 51.48 (4)° with respect to the phenyl ring. The supramolecular aggregation is completed by weak C—H...π interactions of the methylene and phenyl groups with the benzene and pyrrole rings of the indole ring system. The methyl groups of the trimethylsilyl unit are equally disordered over two sets of sites. text/html 1-Ethyl-2-phenyl-3-[2-(trimethylsilyl)ethynyl]-1H-indole text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o921 o922 http://scripts.iucr.org/cgi-bin/paper?qm2097 The title compound, C15H14N2OS2, adopts a helix conformation. An intramolecular N—H...O hydrogen bond leads to a six-membered pseudo-ring [r.m.s. deviation = 0.0212 Å, maximum deviation = 0.033 (1) Å for the N atom bearing the benzoyl group] in the central unit. The benzene and (methylsulfanyl)benzene ring [r.m.s = 0.0028 Å and largest deviation of 0.067 (3) Å for the methylsulfanyl C atom] make dihedral angles of 31.76 (8) and 54.68 (6)°, respectively, with the pseudo-ring plane. The dihedral angle between the benzene rings is 85.71 (8)°. In the crystal, pairs of weak N—H...S interactions form inversion dimers and mediate a linear chain along [001]. urn:issn:1600-5368 Castro, R. de P. Macedo Jr, F.C. Brito, T.O. Fátima, A. de Sabino, J.R. 2013-05-18 doi:10.1107/S1600536813013159 International Union of Crystallography The title compound, C15H14N2OS2, adopts a helix conformation. An intramolecular N—H...O hydrogen bond leads to a six-membered pseudo-ring [r.m.s. deviation = 0.0212 Å, maximum deviation = 0.033 (1) Å for the N atom bearing the benzoyl group] in the central unit. The benzene and (methylsulfanyl)benzene ring [r.m.s = 0.0028 Å and largest deviation of 0.067 (3) Å for the methylsulfanyl C atom] make dihedral angles of 31.76 (8) and 54.68 (6)°, respectively, with the pseudo-ring plane. The dihedral angle between the benzene rings is 85.71 (8)°. In the crystal, pairs of weak N—H...S interactions form inversion dimers and mediate a linear chain along [001]. EN The title compound, C15H14N2OS2, adopts a helix conformation. An intramolecular N—H...O hydrogen bond leads to a six-membered pseudo-ring [r.m.s. deviation = 0.0212 Å, maximum deviation = 0.033 (1) Å for the N atom bearing the benzoyl group] in the central unit. The benzene and (methylsulfanyl)benzene ring [r.m.s = 0.0028 Å and largest deviation of 0.067 (3) Å for the methylsulfanyl C atom] make dihedral angles of 31.76 (8) and 54.68 (6)°, respectively, with the pseudo-ring plane. The dihedral angle between the benzene rings is 85.71 (8)°. In the crystal, pairs of weak N—H...S interactions form inversion dimers and mediate a linear chain along [001]. text/html 3-Benzoyl-1-[4-(methylsulfanyl)phenyl]thiourea text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o923 o923 http://scripts.iucr.org/cgi-bin/paper?lh5613 In the title molecule, C26H17N3O2, both indole ring systems are essentially planar, with maximum deviations of 0.019 (2) and 0.033 (1) Å for the N atoms, and form dihedral angles of 34.40 (9) and 45.06 (8)° with the essentially planar pyrrole ring [maximum deviation = 0.020 (2) Å]. The dihedral angle between the two indole ring systems is 58.78 (6)°. In the crystal, molecules are connected by pairs of N—H...O hydrogen bonds, forming inversion dimers and generating R22(8) rings. Weak π–π stacking interactions, with a centroid–centroid distance of 3.983 (2) Å, are also observed. urn:issn:1600-5368 Huang, M.-H. Gao, Y.-C. Yang, F.-L. Luo, Y.-J. 2013-05-18 doi:10.1107/S1600536813012889 International Union of Crystallography In the title molecule, C26H17N3O2, both indole ring systems are essentially planar, with maximum deviations of 0.019 (2) and 0.033 (1) Å for the N atoms, and form dihedral angles of 34.40 (9) and 45.06 (8)° with the essentially planar pyrrole ring [maximum deviation = 0.020 (2) Å]. The dihedral angle between the two indole ring systems is 58.78 (6)°. In the crystal, molecules are connected by pairs of N—H...O hydrogen bonds, forming inversion dimers and generating R22(8) rings. Weak π–π stacking interactions, with a centroid–centroid distance of 3.983 (2) Å, are also observed. EN In the title molecule, C26H17N3O2, both indole ring systems are essentially planar, with maximum deviations of 0.019 (2) and 0.033 (1) Å for the N atoms, and form dihedral angles of 34.40 (9) and 45.06 (8)° with the essentially planar pyrrole ring [maximum deviation = 0.020 (2) Å]. The dihedral angle between the two indole ring systems is 58.78 (6)°. In the crystal, molecules are connected by pairs of N—H...O hydrogen bonds, forming inversion dimers and generating R22(8) rings. Weak π–π stacking interactions, with a centroid–centroid distance of 3.983 (2) Å, are also observed. text/html 3,4-Bis[1-(prop-2-ynyl)-1H-indol-3-yl]-1H-pyrrole-2,5-dione text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o924 o925 http://scripts.iucr.org/cgi-bin/paper?bv2220 The title compound, C19H19NO3S, was produced by the self-reaction of N-cinnamyl-N-tosylacrylamide in the presence of palladium(II) acetate via an intramolecular C—C coupling reaction and C—H activation. There are two chiral C atoms in the molecule, but the crystal is a racemic system due to a lack of chiral separation. The five-membered ring is twisted about the methylene–methane bond, and the cyclohexa-1,4-diene ring has a boat conformation. The dihedral angle between the benzene rings is 88.27 (14)°, indicating an almost orthogonal relationship and an approximate L-shape for the molecule. In the crystal, the presence of C—H...π interactions leads to inversion dimers. urn:issn:1600-5368 Wu, M. Hu, Y.-M. 2013-05-18 doi:10.1107/S1600536813011045 International Union of Crystallography The title compound, C19H19NO3S, was produced by the self-reaction of N-cinnamyl-N-tosylacrylamide in the presence of palladium(II) acetate via an intramolecular C—C coupling reaction and C—H activation. There are two chiral C atoms in the molecule, but the crystal is a racemic system due to a lack of chiral separation. The five-membered ring is twisted about the methylene–methane bond, and the cyclohexa-1,4-diene ring has a boat conformation. The dihedral angle between the benzene rings is 88.27 (14)°, indicating an almost orthogonal relationship and an approximate L-shape for the molecule. In the crystal, the presence of C—H...π interactions leads to inversion dimers. EN The title compound, C19H19NO3S, was produced by the self-reaction of N-cinnamyl-N-tosylacrylamide in the presence of palladium(II) acetate via an intramolecular C—C coupling reaction and C—H activation. There are two chiral C atoms in the molecule, but the crystal is a racemic system due to a lack of chiral separation. The five-membered ring is twisted about the methylene–methane bond, and the cyclohexa-1,4-diene ring has a boat conformation. The dihedral angle between the benzene rings is 88.27 (14)°, indicating an almost orthogonal relationship and an approximate L-shape for the molecule. In the crystal, the presence of C—H...π interactions leads to inversion dimers. text/html 2-Tosyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-1-one text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o926 o926 http://scripts.iucr.org/cgi-bin/paper?kp2453 The title monohydrate, C9H10N2O3·H2O, contains an aziridine ring including two contiguous stereocenters, both of which exhibit an R configuration. The methylhydroxy and nitrophenyl groups are cis-disposed about the aziridine ring. The mean plane of the benzene ring is tilted to the aziridine ring by 66.65 (8)°. The nitro group is nearly coplanar with the benzene ring [dihedral angle = 2.5 (2)°]. In the crystal, the components are linked by N—H...O, O—H...N and O—H...O hydrogen bonds, generating supramolecular layers parallel to (001). urn:issn:1600-5368 Gaumet, V. Denis, C. Leal, F. Madesclaire, M. Zaitsev, V.P. 2013-05-18 doi:10.1107/S1600536813013391 International Union of Crystallography The title monohydrate, C9H10N2O3·H2O, contains an aziridine ring including two contiguous stereocenters, both of which exhibit an R configuration. The methylhydroxy and nitrophenyl groups are cis-disposed about the aziridine ring. The mean plane of the benzene ring is tilted to the aziridine ring by 66.65 (8)°. The nitro group is nearly coplanar with the benzene ring [dihedral angle = 2.5 (2)°]. In the crystal, the components are linked by N—H...O, O—H...N and O—H...O hydrogen bonds, generating supramolecular layers parallel to (001). EN The title monohydrate, C9H10N2O3·H2O, contains an aziridine ring including two contiguous stereocenters, both of which exhibit an R configuration. The methylhydroxy and nitrophenyl groups are cis-disposed about the aziridine ring. The mean plane of the benzene ring is tilted to the aziridine ring by 66.65 (8)°. The nitro group is nearly coplanar with the benzene ring [dihedral angle = 2.5 (2)°]. In the crystal, the components are linked by N—H...O, O—H...N and O—H...O hydrogen bonds, generating supramolecular layers parallel to (001). text/html [(2R,3R)-3-(4-Nitrophenyl)aziridin-2-yl]methanol monohydrate text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o927 o927 http://scripts.iucr.org/cgi-bin/paper?hb7082 In the title compound, C21H17N2P, the dihedral angles between the 1,5-naphthyridine ring system (r.m.s. deviation = 0.005 Å) and the phenyl rings are 89.18 (8) and 77.39 (8)°. The phenyl rings are almost perpendicular, making a dihedral angle of 88.12 (8)°. The only possible intermolecular interaction is a very weak aromatic π–π stacking interaction [centroid–centroid separation = 3.898 (2) Å]. urn:issn:1600-5368 Chen, C. Wang, K.-Y. Liu, J.-F. Wang, D.-F. Zhu, H.-J. 2013-05-18 doi:10.1107/S1600536813013196 International Union of Crystallography In the title compound, C21H17N2P, the dihedral angles between the 1,5-naphthyridine ring system (r.m.s. deviation = 0.005 Å) and the phenyl rings are 89.18 (8) and 77.39 (8)°. The phenyl rings are almost perpendicular, making a dihedral angle of 88.12 (8)°. The only possible intermolecular interaction is a very weak aromatic π–π stacking interaction [centroid–centroid separation = 3.898 (2) Å]. EN In the title compound, C21H17N2P, the dihedral angles between the 1,5-naphthyridine ring system (r.m.s. deviation = 0.005 Å) and the phenyl rings are 89.18 (8) and 77.39 (8)°. The phenyl rings are almost perpendicular, making a dihedral angle of 88.12 (8)°. The only possible intermolecular interaction is a very weak aromatic π–π stacking interaction [centroid–centroid separation = 3.898 (2) Å]. text/html 4-Diphenylphosphanyl-8-methyl-1,5-naphthyridine text 6 69 2013-05-18 Acta Crystallographica Section E: Structure Reports Online organic compounds o928 o928 http://scripts.iucr.org/cgi-bin/paper?bh2477 In the title compound, C18H16N4, the dihedral angle between the benzene and phenyl rings is 61.40 (4)°. In the crystal, molecules are linked by N—H...N(nitrile) hydrogen bonds, forming inversion dimers. The dimers are further linked by N—H...N(amine) hydrogen bonds, and both units are arranged almost perpendicular to each other [angle between dimer mean planes = 84.43 (12)°]. This arrangement is extended to form a ladder-like structure parallel to the c axis. urn:issn:1600-5368 Wang, D.-C. Song, H. Yao, S. 2013-05-22 doi:10.1107/S1600536813013342 International Union of Crystallography In the title compound, C18H16N4, the dihedral angle between the benzene and phenyl rings is 61.40 (4)°. In the crystal, molecules are linked by N—H...N(nitrile) hydrogen bonds, forming inversion dimers. The dimers are further linked by N—H...N(amine) hydrogen bonds, and both units are arranged almost perpendicular to each other [angle between dimer mean planes = 84.43 (12)°]. This arrangement is extended to form a ladder-like structure parallel to the c axis. EN In the title compound, C18H16N4, the dihedral angle between the benzene and phenyl rings is 61.40 (4)°. In the crystal, molecules are linked by N—H...N(nitrile) hydrogen bonds, forming inversion dimers. The dimers are further linked by N—H...N(amine) hydrogen bonds, and both units are arranged almost perpendicular to each other [angle between dimer mean planes = 84.43 (12)°]. This arrangement is extended to form a ladder-like structure parallel to the c axis. text/html 6-Amino-2-methyl-8-phenyl-1,2,3,4-tetrahydroisoquinoline-5,7-dicarbonitrile text 6 69 2013-05-22 Acta Crystallographica Section E: Structure Reports Online organic compounds o929 o929 http://scripts.iucr.org/cgi-bin/paper?gw2134 The title compound, C14H13NO3, adopts a twisted conformation in the crystal, with an interplanar angle between the two benzene rings of 87.30 (5)°. Molecules within the structure are linked via O—H...O interactions, forming a hydrogen-bonded chain motif with graph set C(7) along the glide plane in the [001] direction. urn:issn:1600-5368 Waddell, P.G. Rutledge, R.J. Cole, J.M. 2013-05-22 doi:10.1107/S1600536813013408 International Union of Crystallography The title compound, C14H13NO3, adopts a twisted conformation in the crystal, with an interplanar angle between the two benzene rings of 87.30 (5)°. Molecules within the structure are linked via O—H...O interactions, forming a hydrogen-bonded chain motif with graph set C(7) along the glide plane in the [001] direction. EN The title compound, C14H13NO3, adopts a twisted conformation in the crystal, with an interplanar angle between the two benzene rings of 87.30 (5)°. Molecules within the structure are linked via O—H...O interactions, forming a hydrogen-bonded chain motif with graph set C(7) along the glide plane in the [001] direction. text/html N-(2-Methoxyphenyl)phthalamic acid text 6 69 2013-05-22 Acta Crystallographica Section E: Structure Reports Online organic compounds o930 o930 http://scripts.iucr.org/cgi-bin/paper?su2597 In the title compound, C16H15BrN2O4, the six-membered carbocyclic ring of the chromene moiety adopts an envelope conformation with the disordered methylene C atom as the flap. The pyran ring is almost orthogonal to the chlorophenyl ring, making a dihedral angle of 87.11 (12)°. The amine-group N atom deviates significantly from the pyran ring [0.238 (3) Å]. The molecular structure is stabilized by an intramolecular N—H...O hydrogen bond, which generates an S(6) ring motif. In the crystal, molecules are linked via C—H...O hydrogen bonds, which generate C(8) chains running parallel to the b axis. The chains are linked by C—H...π interactions. The methylene-group C atom of the chromene system that is disordered, along with its attached H atoms and the H atoms on the two adjacent C atoms, has an occupancy ratio of 0.791 (7):0.209 (7). urn:issn:1600-5368 Narayanan, P. Kamalraja, J. Perumal, P.T. Sethusankar, K. 2013-05-22 doi:10.1107/S1600536813012774 International Union of Crystallography In the title compound, C16H15BrN2O4, the six-membered carbocyclic ring of the chromene moiety adopts an envelope conformation with the disordered methylene C atom as the flap. The pyran ring is almost orthogonal to the chlorophenyl ring, making a dihedral angle of 87.11 (12)°. The amine-group N atom deviates significantly from the pyran ring [0.238 (3) Å]. The molecular structure is stabilized by an intramolecular N—H...O hydrogen bond, which generates an S(6) ring motif. In the crystal, molecules are linked via C—H...O hydrogen bonds, which generate C(8) chains running parallel to the b axis. The chains are linked by C—H...π interactions. The methylene-group C atom of the chromene system that is disordered, along with its attached H atoms and the H atoms on the two adjacent C atoms, has an occupancy ratio of 0.791 (7):0.209 (7). EN In the title compound, C16H15BrN2O4, the six-membered carbocyclic ring of the chromene moiety adopts an envelope conformation with the disordered methylene C atom as the flap. The pyran ring is almost orthogonal to the chlorophenyl ring, making a dihedral angle of 87.11 (12)°. The amine-group N atom deviates significantly from the pyran ring [0.238 (3) Å]. The molecular structure is stabilized by an intramolecular N—H...O hydrogen bond, which generates an S(6) ring motif. In the crystal, molecules are linked via C—H...O hydrogen bonds, which generate C(8) chains running parallel to the b axis. The chains are linked by C—H...π interactions. The methylene-group C atom of the chromene system that is disordered, along with its attached H atoms and the H atoms on the two adjacent C atoms, has an occupancy ratio of 0.791 (7):0.209 (7). text/html 4-(4-Bromophenyl)-2-methylamino-3-nitro-5,6,7,8-tetrahydro-4H-chromen-5-one text 6 69 2013-05-22 Acta Crystallographica Section E: Structure Reports Online organic compounds o931 o932 http://scripts.iucr.org/cgi-bin/paper?rz5066 The title compound, C17H26Cl2, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The asymmetric unit contains two independent molecules with similar conformations. Each molecule is built up from fused six- and seven-membered rings and two three-membered rings from the reaction of β-himachalene with dichlorocarbene. In both molecules, the six-membered ring has a half-chair conformation, whereas the seven-membered ring displays a boat conformation. The absolute configuration was established from anomalous dispersion effects. urn:issn:1600-5368 Benharref, A. Ourhriss, N. El Ammari, L. Saadi, M. Berraho, M. 2013-05-22 doi:10.1107/S1600536813013457 International Union of Crystallography The title compound, C17H26Cl2, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The asymmetric unit contains two independent molecules with similar conformations. Each molecule is built up from fused six- and seven-membered rings and two three-membered rings from the reaction of β-himachalene with dichlorocarbene. In both molecules, the six-membered ring has a half-chair conformation, whereas the seven-membered ring displays a boat conformation. The absolute configuration was established from anomalous dispersion effects. EN The title compound, C17H26Cl2, was synthesized from β-himachalene (3,5,5,9-tetramethyl-2,4a,5,6,7,8-hexahydro-1H-benzocycloheptene), which was isolated from the essential oil of the Atlas cedar (Cedrus Atlantica). The asymmetric unit contains two independent molecules with similar conformations. Each molecule is built up from fused six- and seven-membered rings and two three-membered rings from the reaction of β-himachalene with dichlorocarbene. In both molecules, the six-membered ring has a half-chair conformation, whereas the seven-membered ring displays a boat conformation. The absolute configuration was established from anomalous dispersion effects. text/html (1S,3S,8R,9S,11R)-10,10-Dichloro-3,7,7,11-tetramethyltetracyclo[6.5.0.01,3.09,11]tridecane text 6 69 2013-05-22 Acta Crystallographica Section E: Structure Reports Online organic compounds o933 o934 http://scripts.iucr.org/cgi-bin/paper?nc2311 The piperidine ring of the title compound, C15H25N3O3, adopts a slightly distorted chair conformation with the cis substituents displaying an N—C—C—C torsion angle of 43.0 (3)°. The cyano group (plane defined by C—C—C[triple-bond]N atoms) is bent slightly out of the plane of the amide group by 13.3 (2)°. The carbamate group is oriented at a dihedral angle of 60.3 (5)° relative to the amide group. urn:issn:1600-5368 Gehringer, M. Forster, M. Schollmeyer, D. Laufer, S. 2013-05-22 doi:10.1107/S1600536813013512 International Union of Crystallography The piperidine ring of the title compound, C15H25N3O3, adopts a slightly distorted chair conformation with the cis substituents displaying an N—C—C—C torsion angle of 43.0 (3)°. The cyano group (plane defined by C—C—C[triple-bond]N atoms) is bent slightly out of the plane of the amide group by 13.3 (2)°. The carbamate group is oriented at a dihedral angle of 60.3 (5)° relative to the amide group. EN The piperidine ring of the title compound, C15H25N3O3, adopts a slightly distorted chair conformation with the cis substituents displaying an N—C—C—C torsion angle of 43.0 (3)°. The cyano group (plane defined by C—C—C[triple-bond]N atoms) is bent slightly out of the plane of the amide group by 13.3 (2)°. The carbamate group is oriented at a dihedral angle of 60.3 (5)° relative to the amide group. text/html tert-Butyl N-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-N-methylcarbamate text 6 69 2013-05-22 Acta Crystallographica Section E: Structure Reports Online organic compounds o935 o935 http://scripts.iucr.org/cgi-bin/paper?gw2132 In the title compound, C20H18ClN5S, the toluene and triazole rings are oriented almost perpendicular to each other, making a dihedral angle of 89.97 (9)°, whereas the dihedral angle between cholorophenyl and pyrazole rings is 54.57 (11)°. In the crystal, pairs of N—H...N hydrogen bonds link the molecules into inversion dimers. Weaker C—H...S and C—H...Cl interactions are also present. urn:issn:1600-5368 Farrukh, M.A. Ahmed, M. Mohamed, S.K. Marzouk, A.A. El-Moghazy, S.M. 2013-05-22 doi:10.1107/S1600536813013494 International Union of Crystallography In the title compound, C20H18ClN5S, the toluene and triazole rings are oriented almost perpendicular to each other, making a dihedral angle of 89.97 (9)°, whereas the dihedral angle between cholorophenyl and pyrazole rings is 54.57 (11)°. In the crystal, pairs of N—H...N hydrogen bonds link the molecules into inversion dimers. Weaker C—H...S and C—H...Cl interactions are also present. EN In the title compound, C20H18ClN5S, the toluene and triazole rings are oriented almost perpendicular to each other, making a dihedral angle of 89.97 (9)°, whereas the dihedral angle between cholorophenyl and pyrazole rings is 54.57 (11)°. In the crystal, pairs of N—H...N hydrogen bonds link the molecules into inversion dimers. Weaker C—H...S and C—H...Cl interactions are also present. text/html 3-{[5-(4-Chlorophenyl)-3-methyl-1H-pyrazol-1-yl]methyl}-4-m-tolyl-1H-1,2,4-triazole-5(4H)-thione text 6 69 2013-05-22 Acta Crystallographica Section E: Structure Reports Online organic compounds o936 o937 http://scripts.iucr.org/cgi-bin/paper?bt6907 The title compound, C15H20O5, presents a bisnorsesquiterpene skeleton, with a trans-decaline backbone constrained by the lactone bridge. The α-hydroxy substituent and the methyl group belonging to the two decaline rings are in axial positions, whereas the other methyl group and the acyl group occupy the sterically preferred equatorial positions. The molecular structure is stabilized by an intramolecular C—H...O hydrogen bond. In the crystal, molecules are linked into chains along [010] by O—H...O hydrogen bonds urn:issn:1600-5368 Selaïmia-Ferdjani, O. Bidjou-Haiour, C. Planchat, A. Pipelier, M. 2013-05-22 doi:10.1107/S1600536813013524 International Union of Crystallography The title compound, C15H20O5, presents a bisnorsesquiterpene skeleton, with a trans-decaline backbone constrained by the lactone bridge. The α-hydroxy substituent and the methyl group belonging to the two decaline rings are in axial positions, whereas the other methyl group and the acyl group occupy the sterically preferred equatorial positions. The molecular structure is stabilized by an intramolecular C—H...O hydrogen bond. In the crystal, molecules are linked into chains along [010] by O—H...O hydrogen bonds EN The title compound, C15H20O5, presents a bisnorsesquiterpene skeleton, with a trans-decaline backbone constrained by the lactone bridge. The α-hydroxy substituent and the methyl group belonging to the two decaline rings are in axial positions, whereas the other methyl group and the acyl group occupy the sterically preferred equatorial positions. The molecular structure is stabilized by an intramolecular C—H...O hydrogen bond. In the crystal, molecules are linked into chains along [010] by O—H...O hydrogen bonds text/html (1R,2S,4S,4aS,8S,8aS)-4-Hydroxy-8,8a-dimethyl-10-oxo-2,3,4,7,8,8a-hexahydro-1H-4a,1-(epoxymethano)naphthalen-2-yl acetate text 6 69 2013-05-22 Acta Crystallographica Section E: Structure Reports Online organic compounds o938 o939 http://scripts.iucr.org/cgi-bin/paper?gw2133 In the title co-crystal, 2C6H5NO·C4H4O4, two crystallographically different hydrogen-bonded trimers are formed, one in which the components occupy general positions, and one generated by an inversion centre. This results in the uncommon situation of Z = 3 for a triclinic crystal. In the formula units, molecules are linked by O—H...N hydrogen bonds. urn:issn:1600-5368 Sandhu, B. Draguta, S. Fonari, M.S. Antipin, M. Timofeeva, T.V. 2013-05-22 doi:10.1107/S1600536813013445 International Union of Crystallography In the title co-crystal, 2C6H5NO·C4H4O4, two crystallographically different hydrogen-bonded trimers are formed, one in which the components occupy general positions, and one generated by an inversion centre. This results in the uncommon situation of Z = 3 for a triclinic crystal. In the formula units, molecules are linked by O—H...N hydrogen bonds. EN In the title co-crystal, 2C6H5NO·C4H4O4, two crystallographically different hydrogen-bonded trimers are formed, one in which the components occupy general positions, and one generated by an inversion centre. This results in the uncommon situation of Z = 3 for a triclinic crystal. In the formula units, molecules are linked by O—H...N hydrogen bonds. text/html Pyridine-4-carbaldehyde–fumaric acid (2/1) text 6 69 2013-05-22 Acta Crystallographica Section E: Structure Reports Online organic compounds o940 o940 http://scripts.iucr.org/cgi-bin/paper?tk5224 The title salt, C8H12NO+·Br−·H2O, is isomorphous with the chloride analogue [Seethalakshmi et al. (2013). Acta Cryst. E69, o835–o836]. In the solid state, the cations, anions and water molecules are interlinked by a network of O—H...O, O—H...Br and C—H...Br interactions. The water molecule makes two O—H...Br hydrogen bonds, generating [010] zigzag chains of alternating water molecules and bromide anions. The cation is involved in two intermolecular C—H...Cl interactions in the chloride salt, whereas three intermolecular C—H...Br interactions are observed in the title bromide salt. This additional intermolecular C—H...Br interaction links the adjacent water and bromide zigzag chains via cationic molecules. In addition, weak π–π stacking interactions are observed between pyridinium rings [centroid–centroid distance = 3.5664 (13) Å]. urn:issn:1600-5368 Seethalakshmi, T. Manivannan, S. Dhanuskodi, S. Lynch, D.E. Thamotharan, S. 2013-05-22 doi:10.1107/S1600536813013330 International Union of Crystallography The title salt, C8H12NO+·Br−·H2O, is isomorphous with the chloride analogue [Seethalakshmi et al. (2013). Acta Cryst. E69, o835–o836]. In the solid state, the cations, anions and water molecules are interlinked by a network of O—H...O, O—H...Br and C—H...Br interactions. The water molecule makes two O—H...Br hydrogen bonds, generating [010] zigzag chains of alternating water molecules and bromide anions. The cation is involved in two intermolecular C—H...Cl interactions in the chloride salt, whereas three intermolecular C—H...Br interactions are observed in the title bromide salt. This additional intermolecular C—H...Br interaction links the adjacent water and bromide zigzag chains via cationic molecules. In addition, weak π–π stacking interactions are observed between pyridinium rings [centroid–centroid distance = 3.5664 (13) Å]. EN The title salt, C8H12NO+·Br−·H2O, is isomorphous with the chloride analogue [Seethalakshmi et al. (2013). Acta Cryst. E69, o835–o836]. In the solid state, the cations, anions and water molecules are interlinked by a network of O—H...O, O—H...Br and C—H...Br interactions. The water molecule makes two O—H...Br hydrogen bonds, generating [010] zigzag chains of alternating water molecules and bromide anions. The cation is involved in two intermolecular C—H...Cl interactions in the chloride salt, whereas three intermolecular C—H...Br interactions are observed in the title bromide salt. This additional intermolecular C—H...Br interaction links the adjacent water and bromide zigzag chains via cationic molecules. In addition, weak π–π stacking interactions are observed between pyridinium rings [centroid–centroid distance = 3.5664 (13) Å]. text/html 4-Hydroxy-1,2,6-trimethylpyridinium bromide monohydrate text 6 69 2013-05-22 Acta Crystallographica Section E: Structure Reports Online organic compounds o941 o942 http://scripts.iucr.org/cgi-bin/paper?zs2257 There are two independent and conformationally dissimilar molecules (A and B) in the asymmetric unit of the title compound, C11H6F3N3O3S; the dihedral angles between the benzene and thiazole rings are 33.8 (2)° in A and 59.7 (2)° in B. The similarity of the C—N bond lengths in the amide group [1.379 (5) and 1.358 (5) Å for A, and 1.365 (5) and 1.363 (5) Å for B] indicates the presence of conjugation between the two rings. In the crystal, molecules are linked by N—H...N hydrogen bonds, forming chains extending along [010]; weak N—H...Oamide interactions are also present in the structure. urn:issn:1600-5368 Liu, X.-W. Zhang, H. Yang, Y.-J. Li, J.-Y. Zhang, J.-Y. 2013-05-22 doi:10.1107/S1600536813011264 International Union of Crystallography There are two independent and conformationally dissimilar molecules (A and B) in the asymmetric unit of the title compound, C11H6F3N3O3S; the dihedral angles between the benzene and thiazole rings are 33.8 (2)° in A and 59.7 (2)° in B. The similarity of the C—N bond lengths in the amide group [1.379 (5) and 1.358 (5) Å for A, and 1.365 (5) and 1.363 (5) Å for B] indicates the presence of conjugation between the two rings. In the crystal, molecules are linked by N—H...N hydrogen bonds, forming chains extending along [010]; weak N—H...Oamide interactions are also present in the structure. EN There are two independent and conformationally dissimilar molecules (A and B) in the asymmetric unit of the title compound, C11H6F3N3O3S; the dihedral angles between the benzene and thiazole rings are 33.8 (2)° in A and 59.7 (2)° in B. The similarity of the C—N bond lengths in the amide group [1.379 (5) and 1.358 (5) Å for A, and 1.365 (5) and 1.363 (5) Å for B] indicates the presence of conjugation between the two rings. In the crystal, molecules are linked by N—H...N hydrogen bonds, forming chains extending along [010]; weak N—H...Oamide interactions are also present in the structure. text/html N-(5-Nitro-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide text 6 69 2013-05-22 Acta Crystallographica Section E: Structure Reports Online organic compounds o943 o943 http://scripts.iucr.org/cgi-bin/paper?im2432 In the title compound, C21H12N2O3, the fused-ring system is roughly planar, the largest deviation from the mean plane being 0.084 (2) Å. The two prop-2-yn-1-yl groups are almost perpendicular to the fused ring plane, making C—C—N—C torsion angles of −103.4 (2) and −105.3 (2)°, and point in opposite directions with respect to the plane. In the crystal, molecules are linked by weak C—H...O hydrogen bonds, forming a three-dimensional network. urn:issn:1600-5368 Afrakssou, Z. Haoudi, A. Capet, F. Mazzah, A. Rolando, C. El Ammari, L. 2013-05-22 doi:10.1107/S1600536813013688 International Union of Crystallography In the title compound, C21H12N2O3, the fused-ring system is roughly planar, the largest deviation from the mean plane being 0.084 (2) Å. The two prop-2-yn-1-yl groups are almost perpendicular to the fused ring plane, making C—C—N—C torsion angles of −103.4 (2) and −105.3 (2)°, and point in opposite directions with respect to the plane. In the crystal, molecules are linked by weak C—H...O hydrogen bonds, forming a three-dimensional network. EN In the title compound, C21H12N2O3, the fused-ring system is roughly planar, the largest deviation from the mean plane being 0.084 (2) Å. The two prop-2-yn-1-yl groups are almost perpendicular to the fused ring plane, making C—C—N—C torsion angles of −103.4 (2) and −105.3 (2)°, and point in opposite directions with respect to the plane. In the crystal, molecules are linked by weak C—H...O hydrogen bonds, forming a three-dimensional network. text/html 1,3-Bis(prop-2-yn-1-yl)-1H-anthra[1,2-d]imidazole-2,6,11(3H)-trione text 6 69 2013-05-22 Acta Crystallographica Section E: Structure Reports Online organic compounds o944 o944 http://scripts.iucr.org/cgi-bin/paper?im2433 The fused five- and three six-membered rings of the anthra[1,2-d]imidazoletrione part of the title compound, C27H20N4O4, show two different substituents at the imidazole N atoms, viz. an allyl group and a [3-(pyridin-4-yl)-4,5-dihydroisoxazol-5-yl]methyl group. The fused-ring system is approximately planar [r.m.s. deviation = 0.232 (2) Å], but is slightly buckled along the common edge of the two pairs of adjacent rings, with a dihedral angle between them of 11.17 (6)°. The isoxazole ring makes dihedral angles of 27.2 (2) and 12.7 (2)° with the imidazole and pyridine rings, respectively. Weak C—H...O and C—H...N hydrogen bonds ensure the cohesion of the crystal structure, forming a three-dimensional network. urn:issn:1600-5368 Afrakssou, Z. Kandri Rodia, Y. Capet, F. Essassi, E.M. Rolando, C. El Ammari, L. 2013-05-22 doi:10.1107/S160053681301369X International Union of Crystallography The fused five- and three six-membered rings of the anthra[1,2-d]imidazoletrione part of the title compound, C27H20N4O4, show two different substituents at the imidazole N atoms, viz. an allyl group and a [3-(pyridin-4-yl)-4,5-dihydroisoxazol-5-yl]methyl group. The fused-ring system is approximately planar [r.m.s. deviation = 0.232 (2) Å], but is slightly buckled along the common edge of the two pairs of adjacent rings, with a dihedral angle between them of 11.17 (6)°. The isoxazole ring makes dihedral angles of 27.2 (2) and 12.7 (2)° with the imidazole and pyridine rings, respectively. Weak C—H...O and C—H...N hydrogen bonds ensure the cohesion of the crystal structure, forming a three-dimensional network. EN The fused five- and three six-membered rings of the anthra[1,2-d]imidazoletrione part of the title compound, C27H20N4O4, show two different substituents at the imidazole N atoms, viz. an allyl group and a [3-(pyridin-4-yl)-4,5-dihydroisoxazol-5-yl]methyl group. The fused-ring system is approximately planar [r.m.s. deviation = 0.232 (2) Å], but is slightly buckled along the common edge of the two pairs of adjacent rings, with a dihedral angle between them of 11.17 (6)°. The isoxazole ring makes dihedral angles of 27.2 (2) and 12.7 (2)° with the imidazole and pyridine rings, respectively. Weak C—H...O and C—H...N hydrogen bonds ensure the cohesion of the crystal structure, forming a three-dimensional network. text/html 1-(Prop-2-en-1-yl)-3-{[3-(pyridin-4-yl)-4,5-dihydroisoxazol-5-yl]methyl}-1H-anthra[1,2-d]imidazole-2,6,11(3H)-trione text 6 69 2013-05-22 Acta Crystallographica Section E: Structure Reports Online organic compounds o945 o946 http://scripts.iucr.org/cgi-bin/paper?cv5409 The title compound, C32H28Cl2N2O2, was synthesized by a multicomponent reaction of 4-chlorobenzaldehyde, aniline and ethyl acetoacetate. The central 1,2,5,6-tetrahydropyridine ring exhibits a distorted boat conformation and the two chlorophenyl rings attached to the central ring at positions 2 and 6 are oriented in opposite directions. The two O atoms of the ethoxycarbonyl group are involved in intramolecular N—H...O and C—H...O hydrogen bonds. In the crystal, weak C—H...O hydrogen bonds link molecules related by translation along the b axis into chains. urn:issn:1600-5368 Yu, J. Tang, S. Zeng, J. Yan, Z. 2013-05-22 doi:10.1107/S1600536813013573 International Union of Crystallography The title compound, C32H28Cl2N2O2, was synthesized by a multicomponent reaction of 4-chlorobenzaldehyde, aniline and ethyl acetoacetate. The central 1,2,5,6-tetrahydropyridine ring exhibits a distorted boat conformation and the two chlorophenyl rings attached to the central ring at positions 2 and 6 are oriented in opposite directions. The two O atoms of the ethoxycarbonyl group are involved in intramolecular N—H...O and C—H...O hydrogen bonds. In the crystal, weak C—H...O hydrogen bonds link molecules related by translation along the b axis into chains. EN The title compound, C32H28Cl2N2O2, was synthesized by a multicomponent reaction of 4-chlorobenzaldehyde, aniline and ethyl acetoacetate. The central 1,2,5,6-tetrahydropyridine ring exhibits a distorted boat conformation and the two chlorophenyl rings attached to the central ring at positions 2 and 6 are oriented in opposite directions. The two O atoms of the ethoxycarbonyl group are involved in intramolecular N—H...O and C—H...O hydrogen bonds. In the crystal, weak C—H...O hydrogen bonds link molecules related by translation along the b axis into chains. text/html Ethyl 4-anilino-2,6-bis(4-chlorophenyl)-1-phenyl-1,2,5,6-tetrahydropyridine-3-carboxylate text 6 69 2013-05-22 Acta Crystallographica Section E: Structure Reports Online organic compounds o947 o948 http://scripts.iucr.org/cgi-bin/paper?su2601 In the title compound, C16H16Cl2N4, the imidazole ring mean plane makes a dihedral angle of 70.01 (1)° with the phenyl ring. The Cl atoms deviate by −0.0472 (6) and 0.0245 (8) Å from the plane of their attached benzene ring. In the crystal, molecules are linked via pairs of C—H...N hydrogen bonds, forming inversion dimers. urn:issn:1600-5368 Fatima, Z. Srinivasan, T. Koorathota, S. Thennarasu, S. Velmurugan, D. 2013-05-25 doi:10.1107/S1600536813013640 International Union of Crystallography In the title compound, C16H16Cl2N4, the imidazole ring mean plane makes a dihedral angle of 70.01 (1)° with the phenyl ring. The Cl atoms deviate by −0.0472 (6) and 0.0245 (8) Å from the plane of their attached benzene ring. In the crystal, molecules are linked via pairs of C—H...N hydrogen bonds, forming inversion dimers. EN In the title compound, C16H16Cl2N4, the imidazole ring mean plane makes a dihedral angle of 70.01 (1)° with the phenyl ring. The Cl atoms deviate by −0.0472 (6) and 0.0245 (8) Å from the plane of their attached benzene ring. In the crystal, molecules are linked via pairs of C—H...N hydrogen bonds, forming inversion dimers. text/html N-tert-Butyl-2-(2,6-dichlorophenyl)imidazo[1,2-a]pyrazin-3-amine text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o949 o950 http://scripts.iucr.org/cgi-bin/paper?is5270 The title compound, C28H24O5, consists of a fused tricyclic system containing two five-membered rings and one six-membered ring. The five-membered rings both exhibit an envelope conformation with the O atom at the flap, whereas the six-membered ring adopts a boat conformation. The dihedral angle between the 4-methylphenyl rings at the 1,8-positions is 76.4 (1)°. In the crystal, molecules are stacked in columns along the a axis through C—H...O interactions. urn:issn:1600-5368 Balakrishnan, B. Nandakumar, M. Seshadri, P.R. Mohanakrishnan, A.K. 2013-05-25 doi:10.1107/S1600536813013305 International Union of Crystallography The title compound, C28H24O5, consists of a fused tricyclic system containing two five-membered rings and one six-membered ring. The five-membered rings both exhibit an envelope conformation with the O atom at the flap, whereas the six-membered ring adopts a boat conformation. The dihedral angle between the 4-methylphenyl rings at the 1,8-positions is 76.4 (1)°. In the crystal, molecules are stacked in columns along the a axis through C—H...O interactions. EN The title compound, C28H24O5, consists of a fused tricyclic system containing two five-membered rings and one six-membered ring. The five-membered rings both exhibit an envelope conformation with the O atom at the flap, whereas the six-membered ring adopts a boat conformation. The dihedral angle between the 4-methylphenyl rings at the 1,8-positions is 76.4 (1)°. In the crystal, molecules are stacked in columns along the a axis through C—H...O interactions. text/html Dimethyl 1,8-bis(4-methylphenyl)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o951 o951 http://scripts.iucr.org/cgi-bin/paper?cv5410 Levulinyl cellulose esters have been produced as an effective renewable binder for architectural coatings. The title compound, C7H10O4 (systematic name: 2-methyl-5-oxotetrahydrofuran-2-yl acetate), assigned as the esterifying species, was isolated and crystallized to confirm the structure. In the crystal, the molecules pack in layers parallel to (102) utilizing weak C—H...O interactions. urn:issn:1600-5368 Tristram, C. Gainsford, G.J. Hinkley, S. 2013-05-25 doi:10.1107/S1600536813013561 International Union of Crystallography Levulinyl cellulose esters have been produced as an effective renewable binder for architectural coatings. The title compound, C7H10O4 (systematic name: 2-methyl-5-oxotetrahydrofuran-2-yl acetate), assigned as the esterifying species, was isolated and crystallized to confirm the structure. In the crystal, the molecules pack in layers parallel to (102) utilizing weak C—H...O interactions. EN Levulinyl cellulose esters have been produced as an effective renewable binder for architectural coatings. The title compound, C7H10O4 (systematic name: 2-methyl-5-oxotetrahydrofuran-2-yl acetate), assigned as the esterifying species, was isolated and crystallized to confirm the structure. In the crystal, the molecules pack in layers parallel to (102) utilizing weak C—H...O interactions. text/html Acetoxy-γ-valerolactone text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o952 o952 http://scripts.iucr.org/cgi-bin/paper?is5273 In the title compound, C7H12N2OS, the 2-sulfanylideneimidazolidin-4-one moiety is nearly planar, with a maximum deviation of 0.054 (2) Å. In the crystal, a pair of N—H...O hydrogen bonds and a pair of N—H...S hydrogen bonds each form a centrosymmetric ring with an R22(8) graph-set motif. The enantiomeric R and S molecules are alternately linked into a tape along [1-10] via these pairs of hydrogen bonds. urn:issn:1600-5368 Ichitani, M. Kitoh, S. Fujinami, S. Suda, M. Honda, M. Kunimoto, K.-K. 2013-05-25 doi:10.1107/S1600536813013639 International Union of Crystallography In the title compound, C7H12N2OS, the 2-sulfanylideneimidazolidin-4-one moiety is nearly planar, with a maximum deviation of 0.054 (2) Å. In the crystal, a pair of N—H...O hydrogen bonds and a pair of N—H...S hydrogen bonds each form a centrosymmetric ring with an R22(8) graph-set motif. The enantiomeric R and S molecules are alternately linked into a tape along [1-10] via these pairs of hydrogen bonds. EN In the title compound, C7H12N2OS, the 2-sulfanylideneimidazolidin-4-one moiety is nearly planar, with a maximum deviation of 0.054 (2) Å. In the crystal, a pair of N—H...O hydrogen bonds and a pair of N—H...S hydrogen bonds each form a centrosymmetric ring with an R22(8) graph-set motif. The enantiomeric R and S molecules are alternately linked into a tape along [1-10] via these pairs of hydrogen bonds. text/html 5-Isopropyl-5-methyl-2-sulfanylideneimidazolidin-4-one text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o953 o953 http://scripts.iucr.org/cgi-bin/paper?pk2482 The asymmetric unit of the title compound, C15H17N5, consists of two molecules in which the dihedral angles between the best planes of the purine ring system (r.m.s. deviations = 0.0060 and 0.0190 Å) and the benzene ring are 89.21 (3) and 82.14 (4)°. The molecules within the asymmetric unit are linked into dimers by pairs of N—H...N hydrogen bonds. Weak C—H...π contacts and π–π interactions [centroid–centroid = 3.3071 (1) Å] further connect the molecules into a three-dimensional network. urn:issn:1600-5368 Gergela, D. Rouchal, M. Bartoš, P. Vícha, R. 2013-05-25 doi:10.1107/S1600536813013500 International Union of Crystallography The asymmetric unit of the title compound, C15H17N5, consists of two molecules in which the dihedral angles between the best planes of the purine ring system (r.m.s. deviations = 0.0060 and 0.0190 Å) and the benzene ring are 89.21 (3) and 82.14 (4)°. The molecules within the asymmetric unit are linked into dimers by pairs of N—H...N hydrogen bonds. Weak C—H...π contacts and π–π interactions [centroid–centroid = 3.3071 (1) Å] further connect the molecules into a three-dimensional network. EN The asymmetric unit of the title compound, C15H17N5, consists of two molecules in which the dihedral angles between the best planes of the purine ring system (r.m.s. deviations = 0.0060 and 0.0190 Å) and the benzene ring are 89.21 (3) and 82.14 (4)°. The molecules within the asymmetric unit are linked into dimers by pairs of N—H...N hydrogen bonds. Weak C—H...π contacts and π–π interactions [centroid–centroid = 3.3071 (1) Å] further connect the molecules into a three-dimensional network. text/html N-Benzyl-9-isopropyl-9H-purin-6-amine text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o954 o955 http://scripts.iucr.org/cgi-bin/paper?rz5059 In the title compound, C23H22BrNO, the cycloheptane ring adopts a chair conformation. The pyridine ring makes dihedral angles of 58.63 (15) and 8.27 (16)° with the benzene rings. The dihedral angle between the benzene rings is 56.68 (17)°. The crystal packing features C—Br...π interactions [Br...centroid distances= 3.813 (2) and 3.839 (2) Å; C—Br...centroid = 126.25 (10) and 138.31 (10)°, respectively, forming a three dimensional supramolecular architecture. urn:issn:1600-5368 Çelik, Í. Akkurt, M. Gezegen, H. Kazak, C. 2013-05-25 doi:10.1107/S1600536813013913 International Union of Crystallography In the title compound, C23H22BrNO, the cycloheptane ring adopts a chair conformation. The pyridine ring makes dihedral angles of 58.63 (15) and 8.27 (16)° with the benzene rings. The dihedral angle between the benzene rings is 56.68 (17)°. The crystal packing features C—Br...π interactions [Br...centroid distances= 3.813 (2) and 3.839 (2) Å; C—Br...centroid = 126.25 (10) and 138.31 (10)°, respectively, forming a three dimensional supramolecular architecture. EN In the title compound, C23H22BrNO, the cycloheptane ring adopts a chair conformation. The pyridine ring makes dihedral angles of 58.63 (15) and 8.27 (16)° with the benzene rings. The dihedral angle between the benzene rings is 56.68 (17)°. The crystal packing features C—Br...π interactions [Br...centroid distances= 3.813 (2) and 3.839 (2) Å; C—Br...centroid = 126.25 (10) and 138.31 (10)°, respectively, forming a three dimensional supramolecular architecture. text/html 2-(4-Bromophenyl)-4-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o956 o956 http://scripts.iucr.org/cgi-bin/paper?su2602 In the title molecular salt, C6H11N3O22+·2C6H2N3O7−·2H2O, the histidine molecule exists as a histidinium dication, being protonated at the N atom of the imidazole ring. The charges are balanced by two picrate anions and the compound crystallizes as a dihydrate. In the crystal, the components are linked via N—H...O and O—H...O hydrogen bonds and weak C—H...O interactions, forming a three-dimensional supermolecular structure. urn:issn:1600-5368 Sethuram, M. Rajasehakaran, M.V. Dhandapani, M. Amirthaganesan, G. NizamMohideen, M. 2013-05-25 doi:10.1107/S1600536813013949 International Union of Crystallography In the title molecular salt, C6H11N3O22+·2C6H2N3O7−·2H2O, the histidine molecule exists as a histidinium dication, being protonated at the N atom of the imidazole ring. The charges are balanced by two picrate anions and the compound crystallizes as a dihydrate. In the crystal, the components are linked via N—H...O and O—H...O hydrogen bonds and weak C—H...O interactions, forming a three-dimensional supermolecular structure. EN In the title molecular salt, C6H11N3O22+·2C6H2N3O7−·2H2O, the histidine molecule exists as a histidinium dication, being protonated at the N atom of the imidazole ring. The charges are balanced by two picrate anions and the compound crystallizes as a dihydrate. In the crystal, the components are linked via N—H...O and O—H...O hydrogen bonds and weak C—H...O interactions, forming a three-dimensional supermolecular structure. text/html l-Histidinium dipicrate dihydrate text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o957 o958 http://scripts.iucr.org/cgi-bin/paper?qk2059 The title compound {systematic name: 1-[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanaminium chloride ethanol monosolvate}, C22H36N+·Cl−·C2H6O, was synthesized from dehydroabietylamine by N-methylation with formaldehyde/formic acid and transformation into the hydrochloride. The dehydroabietyl moiety exhibits the usual conformation with the two cyclohexane rings in chair and half-chair conformations and a trans-ring junction. The crystal structure is built up from columns of the dehydroabietyl moieties stacked along the a axis. These columns are held together by the chloride ions via N—H...Cl and C—H...Cl interactions, which establish a two-dimensional network parallel to (010). The ethanol solvent molecules are located between the columns and anchored via O—H...Cl hydrogen bonds. urn:issn:1600-5368 Huang, X.-Z. Rao, X.-P. Cui, Y.-J. 2013-05-25 doi:10.1107/S1600536813013846 International Union of Crystallography The title compound {systematic name: 1-[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanaminium chloride ethanol monosolvate}, C22H36N+·Cl−·C2H6O, was synthesized from dehydroabietylamine by N-methylation with formaldehyde/formic acid and transformation into the hydrochloride. The dehydroabietyl moiety exhibits the usual conformation with the two cyclohexane rings in chair and half-chair conformations and a trans-ring junction. The crystal structure is built up from columns of the dehydroabietyl moieties stacked along the a axis. These columns are held together by the chloride ions via N—H...Cl and C—H...Cl interactions, which establish a two-dimensional network parallel to (010). The ethanol solvent molecules are located between the columns and anchored via O—H...Cl hydrogen bonds. EN The title compound {systematic name: 1-[(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]-N,N-dimethylmethanaminium chloride ethanol monosolvate}, C22H36N+·Cl−·C2H6O, was synthesized from dehydroabietylamine by N-methylation with formaldehyde/formic acid and transformation into the hydrochloride. The dehydroabietyl moiety exhibits the usual conformation with the two cyclohexane rings in chair and half-chair conformations and a trans-ring junction. The crystal structure is built up from columns of the dehydroabietyl moieties stacked along the a axis. These columns are held together by the chloride ions via N—H...Cl and C—H...Cl interactions, which establish a two-dimensional network parallel to (010). The ethanol solvent molecules are located between the columns and anchored via O—H...Cl hydrogen bonds. text/html N,N-Dimethyldehydroabietylammonium chloride ethanol monosolvate text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o959 o959 http://scripts.iucr.org/cgi-bin/paper?nc2310 In the title compound, C17H14F2O3, the dihedral angle between the benzene rings is 20.56 (8)° and the H atoms at the central propenone group are trans configured. One of the F atoms is disordered over two positions (occupancy ratio 0.57:0.43) and was refined using a split model. In the crystal, the molecules are linked into centrosymmetrical dimers and are further connected into a three-dimensional network via weak C—H...O interactions. urn:issn:1600-5368 Zhu, H.-P. Yu, P.-T. Wang, Z. Yang, S.-L. Liu, Z.-G. 2013-05-25 doi:10.1107/S1600536813013767 International Union of Crystallography In the title compound, C17H14F2O3, the dihedral angle between the benzene rings is 20.56 (8)° and the H atoms at the central propenone group are trans configured. One of the F atoms is disordered over two positions (occupancy ratio 0.57:0.43) and was refined using a split model. In the crystal, the molecules are linked into centrosymmetrical dimers and are further connected into a three-dimensional network via weak C—H...O interactions. EN In the title compound, C17H14F2O3, the dihedral angle between the benzene rings is 20.56 (8)° and the H atoms at the central propenone group are trans configured. One of the F atoms is disordered over two positions (occupancy ratio 0.57:0.43) and was refined using a split model. In the crystal, the molecules are linked into centrosymmetrical dimers and are further connected into a three-dimensional network via weak C—H...O interactions. text/html (E)-3-(3,4-Difluorophenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o960 o960 http://scripts.iucr.org/cgi-bin/paper?fy2096 In the title compound, C14H11Cl2NO, the dihedral angle between the benzene rings is 15.36 (8)°. A phenol–imine-type intramolecular O—H...N hydrogen bond generates an S(5) ring motif. In the crystal, a pair of weak C—H...O hydrogen bonds form an R21(7) ring motif involving glide-plane-related molecules. The molecules linked via these interactions form chains along [101]. urn:issn:1600-5368 Kose, M. Gonul, I. McKee, V. 2013-05-25 doi:10.1107/S1600536813013585 International Union of Crystallography In the title compound, C14H11Cl2NO, the dihedral angle between the benzene rings is 15.36 (8)°. A phenol–imine-type intramolecular O—H...N hydrogen bond generates an S(5) ring motif. In the crystal, a pair of weak C—H...O hydrogen bonds form an R21(7) ring motif involving glide-plane-related molecules. The molecules linked via these interactions form chains along [101]. EN In the title compound, C14H11Cl2NO, the dihedral angle between the benzene rings is 15.36 (8)°. A phenol–imine-type intramolecular O—H...N hydrogen bond generates an S(5) ring motif. In the crystal, a pair of weak C—H...O hydrogen bonds form an R21(7) ring motif involving glide-plane-related molecules. The molecules linked via these interactions form chains along [101]. text/html 2-[(3,4-Dichlorobenzylidene)amino]-4-methylphenol text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o961 o961 http://scripts.iucr.org/cgi-bin/paper?fj2630 The fused imidazole and pyridine rings in the title compound, C13H10BrN3O, are linked to a benzyl group. The fused ring system is essentially planar, the largest deviation from the mean plane being 0.006 (2) Å. The phenyl ring is not coplanar with the fused ring system, as indicated by the dihedral angle of 67.04 (12)°. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers. urn:issn:1600-5368 Kandri Rodi, Y. Haoudi, A. Capet, F. Mazzah, A. Essassi, E.M. El Ammari, L. 2013-05-25 doi:10.1107/S1600536813013780 International Union of Crystallography The fused imidazole and pyridine rings in the title compound, C13H10BrN3O, are linked to a benzyl group. The fused ring system is essentially planar, the largest deviation from the mean plane being 0.006 (2) Å. The phenyl ring is not coplanar with the fused ring system, as indicated by the dihedral angle of 67.04 (12)°. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers. EN The fused imidazole and pyridine rings in the title compound, C13H10BrN3O, are linked to a benzyl group. The fused ring system is essentially planar, the largest deviation from the mean plane being 0.006 (2) Å. The phenyl ring is not coplanar with the fused ring system, as indicated by the dihedral angle of 67.04 (12)°. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers. text/html 3-Benzyl-6-bromo-1H-imidazo[4,5-b]pyridin-2(3H)-one text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o962 o962 http://scripts.iucr.org/cgi-bin/paper?mw2107 In the title compound, C23H18FNO3, the tricyclic 9-fluorenyl system is approximately planar (r.m.s. deviation = 0.0279 Å). The N—C(=O) bond length is comparatively short [1.359 (3) Å], which is typical for such conjugated systems. The N atom has a planar configuration [sum of bond angles= 359.8°] due to conjugation of its lone pair with the π-system of the carbonyl group. In the crystal, a three-dimensional network is formed through N—H...O and O—H...O hydrogen bonds between the amide and carboxylic acid groups and carbonyl O-atom acceptors. urn:issn:1600-5368 Matviiuk, T. Baltas, M. Voitenko, Z. Gorichko, M. 2013-05-25 doi:10.1107/S1600536813013779 International Union of Crystallography In the title compound, C23H18FNO3, the tricyclic 9-fluorenyl system is approximately planar (r.m.s. deviation = 0.0279 Å). The N—C(=O) bond length is comparatively short [1.359 (3) Å], which is typical for such conjugated systems. The N atom has a planar configuration [sum of bond angles= 359.8°] due to conjugation of its lone pair with the π-system of the carbonyl group. In the crystal, a three-dimensional network is formed through N—H...O and O—H...O hydrogen bonds between the amide and carboxylic acid groups and carbonyl O-atom acceptors. EN In the title compound, C23H18FNO3, the tricyclic 9-fluorenyl system is approximately planar (r.m.s. deviation = 0.0279 Å). The N—C(=O) bond length is comparatively short [1.359 (3) Å], which is typical for such conjugated systems. The N atom has a planar configuration [sum of bond angles= 359.8°] due to conjugation of its lone pair with the π-system of the carbonyl group. In the crystal, a three-dimensional network is formed through N—H...O and O—H...O hydrogen bonds between the amide and carboxylic acid groups and carbonyl O-atom acceptors. text/html 2-(9H-Fluoren-9-yl)-4-(4-fluoroanilino)-4-oxobutanoic acid text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o963 o963 http://scripts.iucr.org/cgi-bin/paper?pk2483 The title compound, C15H18NO3PS·C6H6, is a rare example of a crystallographically characterized exocyclic phosphiniminium–arenesulfonate zwitterion, which crystallises as its benzene solvate. The crystal structure shows that the N atom is protonated and that the iminium H atom forms both intra- and intermolecular hydrogen bonds to the single-bonded sulfonate O atom in an R22(4) graph-set motif. The dihedral angle between the aromatic rings in the main molecule is 89.49 (8)°. urn:issn:1600-5368 Burns, C.T. Shang, S. Mashuta, M.S. 2013-05-25 doi:10.1107/S1600536813013755 International Union of Crystallography The title compound, C15H18NO3PS·C6H6, is a rare example of a crystallographically characterized exocyclic phosphiniminium–arenesulfonate zwitterion, which crystallises as its benzene solvate. The crystal structure shows that the N atom is protonated and that the iminium H atom forms both intra- and intermolecular hydrogen bonds to the single-bonded sulfonate O atom in an R22(4) graph-set motif. The dihedral angle between the aromatic rings in the main molecule is 89.49 (8)°. EN The title compound, C15H18NO3PS·C6H6, is a rare example of a crystallographically characterized exocyclic phosphiniminium–arenesulfonate zwitterion, which crystallises as its benzene solvate. The crystal structure shows that the N atom is protonated and that the iminium H atom forms both intra- and intermolecular hydrogen bonds to the single-bonded sulfonate O atom in an R22(4) graph-set motif. The dihedral angle between the aromatic rings in the main molecule is 89.49 (8)°. text/html 2-[(Dimethylphenylphosphanylidene)azaniumyl]-5-methylbenzenesulfonate benzene monosolvate text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o964 o965 http://scripts.iucr.org/cgi-bin/paper?hg5316 In the title benzoate derivative, C13H6ClN3O8, the planes of the benzene rings form a dihedral angle of 73.59 (7)°. The central ester unit forms an angle of 20.38 (12)° with the chloro-substituted benzene ring. In the crystal, molecules are linked by weak C—H...O interactions, forming helical chains along [101] and [100]. urn:issn:1600-5368 Moreno-Fuquen, R. Mosquera, F. Ellena, J. De Simone, C.A. Tenorio, J.C. 2013-05-25 doi:10.1107/S1600536813013792 International Union of Crystallography In the title benzoate derivative, C13H6ClN3O8, the planes of the benzene rings form a dihedral angle of 73.59 (7)°. The central ester unit forms an angle of 20.38 (12)° with the chloro-substituted benzene ring. In the crystal, molecules are linked by weak C—H...O interactions, forming helical chains along [101] and [100]. EN In the title benzoate derivative, C13H6ClN3O8, the planes of the benzene rings form a dihedral angle of 73.59 (7)°. The central ester unit forms an angle of 20.38 (12)° with the chloro-substituted benzene ring. In the crystal, molecules are linked by weak C—H...O interactions, forming helical chains along [101] and [100]. text/html 2,4,6-Trinitrophenyl 3-chlorobenzoate text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o966 o966 http://scripts.iucr.org/cgi-bin/paper?hb7080 In the title compound, C25H26N2OS, the diethyl-substituted benzene ring forms dihedral angles of 67.38 (9) and 55.32 (9)° with the terminal benzene rings. The molecule adopts a trans–cis conformation with respect to the orientations of the diphenylmethane and 1,3-diethylbenzene groups with respect to the S atom across the C—N bonds. This conformation is stabilized by an intramolecular N—H...O hydrogen bond, which generates an S(6) ring. In the crystal, pairs of N—H...S hydrogen bonds link the molecules into inversion dimers, forming R22(6) loops. The dimer linkage is reinforced by a pair of C—H...S hydrogen bonds, which generate R22(8) loops. Weak C—H...π and π–π [centroid–centroid seperation = 3.8821 (10) Å] interactions also occur in the crystal structure. urn:issn:1600-5368 Yusof, M.S.M. Razali, N.R. Arshad, S. Rahman, A.A. Razak, I.A. 2013-05-25 doi:10.1107/S1600536813013354 International Union of Crystallography In the title compound, C25H26N2OS, the diethyl-substituted benzene ring forms dihedral angles of 67.38 (9) and 55.32 (9)° with the terminal benzene rings. The molecule adopts a trans–cis conformation with respect to the orientations of the diphenylmethane and 1,3-diethylbenzene groups with respect to the S atom across the C—N bonds. This conformation is stabilized by an intramolecular N—H...O hydrogen bond, which generates an S(6) ring. In the crystal, pairs of N—H...S hydrogen bonds link the molecules into inversion dimers, forming R22(6) loops. The dimer linkage is reinforced by a pair of C—H...S hydrogen bonds, which generate R22(8) loops. Weak C—H...π and π–π [centroid–centroid seperation = 3.8821 (10) Å] interactions also occur in the crystal structure. EN In the title compound, C25H26N2OS, the diethyl-substituted benzene ring forms dihedral angles of 67.38 (9) and 55.32 (9)° with the terminal benzene rings. The molecule adopts a trans–cis conformation with respect to the orientations of the diphenylmethane and 1,3-diethylbenzene groups with respect to the S atom across the C—N bonds. This conformation is stabilized by an intramolecular N—H...O hydrogen bond, which generates an S(6) ring. In the crystal, pairs of N—H...S hydrogen bonds link the molecules into inversion dimers, forming R22(6) loops. The dimer linkage is reinforced by a pair of C—H...S hydrogen bonds, which generate R22(8) loops. Weak C—H...π and π–π [centroid–centroid seperation = 3.8821 (10) Å] interactions also occur in the crystal structure. text/html N-[(2,6-Diethylphenyl)carbamothioyl]-2,2-diphenylacetamide text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o967 o967 http://scripts.iucr.org/cgi-bin/paper?is5271 The benzoic acid molecule of the title adduct, C10H11N5·C7H6O2, is approximately planar, with a dihedral angle of 7.2 (3)° between the carboxylic acid group and the benzene ring. In the triazine molecule, the plane of the triazine ring makes a dihedral angle of 28.85 (9)° with that of the adjacent benzene ring. In the crystal, the two components are linked by N—H...O and O—H...N hydrogen bonds with an R22(8) motif, thus generating a 1 + 1 unit of triazine and benzoic acid molecules. The acid–base units are further connected by N—H...N hydrogen bonds with R22(8) motifs, forming a supramolecular ribbon along [101]. The crystal structure also features weak π–π [centroid–centroid distances = 3.7638 (12) and 3.6008 (12) Å] and C—H...π interactions. urn:issn:1600-5368 Thanigaimani, K. Khalib, N.C. Razak, I.A. Lavanya, P. Balasubramani, K. 2013-05-25 doi:10.1107/S1600536813013883 International Union of Crystallography The benzoic acid molecule of the title adduct, C10H11N5·C7H6O2, is approximately planar, with a dihedral angle of 7.2 (3)° between the carboxylic acid group and the benzene ring. In the triazine molecule, the plane of the triazine ring makes a dihedral angle of 28.85 (9)° with that of the adjacent benzene ring. In the crystal, the two components are linked by N—H...O and O—H...N hydrogen bonds with an R22(8) motif, thus generating a 1 + 1 unit of triazine and benzoic acid molecules. The acid–base units are further connected by N—H...N hydrogen bonds with R22(8) motifs, forming a supramolecular ribbon along [101]. The crystal structure also features weak π–π [centroid–centroid distances = 3.7638 (12) and 3.6008 (12) Å] and C—H...π interactions. EN The benzoic acid molecule of the title adduct, C10H11N5·C7H6O2, is approximately planar, with a dihedral angle of 7.2 (3)° between the carboxylic acid group and the benzene ring. In the triazine molecule, the plane of the triazine ring makes a dihedral angle of 28.85 (9)° with that of the adjacent benzene ring. In the crystal, the two components are linked by N—H...O and O—H...N hydrogen bonds with an R22(8) motif, thus generating a 1 + 1 unit of triazine and benzoic acid molecules. The acid–base units are further connected by N—H...N hydrogen bonds with R22(8) motifs, forming a supramolecular ribbon along [101]. The crystal structure also features weak π–π [centroid–centroid distances = 3.7638 (12) and 3.6008 (12) Å] and C—H...π interactions. text/html 6-(4-Methylphenyl)-1,3,5-triazine-2,4-diamine–benzoic acid (1/1) text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o968 o969 http://scripts.iucr.org/cgi-bin/paper?is5272 The 4-methylbenzoic acid molecule of the title adduct, C10H11N5·C8H8O2, is approximately planar with a dihedral angle of 6.3 (2)° between the carboxylic acid group and the benzene ring. In the triazine molecule, the plane of the triazine ring makes a dihedral angle of 29.2 (2)° with that of the adjacent benzene ring. In the crystal, the acid and base molecules are linked via N—H...O and O—H...N hydrogen bonds with an R22(8) motif, and the acid–base pairs are further connected via N—H...N hydrogen bonds with R22(8) motifs, forming a supramolecular ribbon along [101]. Between the tapes, a weak C—H...π interaction is observed. urn:issn:1600-5368 Thanigaimani, K. Arshad, S. Razak, I.A. Makeshvaran, D. Balasubramani, K. 2013-05-25 doi:10.1107/S1600536813013895 International Union of Crystallography The 4-methylbenzoic acid molecule of the title adduct, C10H11N5·C8H8O2, is approximately planar with a dihedral angle of 6.3 (2)° between the carboxylic acid group and the benzene ring. In the triazine molecule, the plane of the triazine ring makes a dihedral angle of 29.2 (2)° with that of the adjacent benzene ring. In the crystal, the acid and base molecules are linked via N—H...O and O—H...N hydrogen bonds with an R22(8) motif, and the acid–base pairs are further connected via N—H...N hydrogen bonds with R22(8) motifs, forming a supramolecular ribbon along [101]. Between the tapes, a weak C—H...π interaction is observed. EN The 4-methylbenzoic acid molecule of the title adduct, C10H11N5·C8H8O2, is approximately planar with a dihedral angle of 6.3 (2)° between the carboxylic acid group and the benzene ring. In the triazine molecule, the plane of the triazine ring makes a dihedral angle of 29.2 (2)° with that of the adjacent benzene ring. In the crystal, the acid and base molecules are linked via N—H...O and O—H...N hydrogen bonds with an R22(8) motif, and the acid–base pairs are further connected via N—H...N hydrogen bonds with R22(8) motifs, forming a supramolecular ribbon along [101]. Between the tapes, a weak C—H...π interaction is observed. text/html 6-(4-Methylphenyl)-1,3,5-triazine-2,4-diamine–4-methylbenzoic acid (1/1) text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o970 o970 http://scripts.iucr.org/cgi-bin/paper?zs2253 In the title compound, C13H15ClN2O, there are two crystallographically independent but conformationally similar (E)-molecules in the asymmetric unit [dihedral angles between the phenyl ring and a common planar fragment of the 1,3-diazepane moiety = 47.34 (16) and 48.00 (16)°]. The seven-membered ring system adopts a chair conformation in both molecules. In the crystal, N—H...O hydrogen bonds lead to chains extending along the b-axis direction. urn:issn:1600-5368 Zhang, X.-W. Xia, J.-H. Xu, Z.-H. Wang, L.-B. Yu, C.-Y. 2013-05-25 doi:10.1107/S1600536813013858 International Union of Crystallography In the title compound, C13H15ClN2O, there are two crystallographically independent but conformationally similar (E)-molecules in the asymmetric unit [dihedral angles between the phenyl ring and a common planar fragment of the 1,3-diazepane moiety = 47.34 (16) and 48.00 (16)°]. The seven-membered ring system adopts a chair conformation in both molecules. In the crystal, N—H...O hydrogen bonds lead to chains extending along the b-axis direction. EN In the title compound, C13H15ClN2O, there are two crystallographically independent but conformationally similar (E)-molecules in the asymmetric unit [dihedral angles between the phenyl ring and a common planar fragment of the 1,3-diazepane moiety = 47.34 (16) and 48.00 (16)°]. The seven-membered ring system adopts a chair conformation in both molecules. In the crystal, N—H...O hydrogen bonds lead to chains extending along the b-axis direction. text/html 1-(4-Chlorophenyl)-2-(1,3-diazepan-2-ylidene)ethanone text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o971 o971 http://scripts.iucr.org/cgi-bin/paper?gk2566 In the title molecule {systematic name: N-[3-(diquino[3,2-b;2′,3′-e][1,4]thiazin-6-yl)propyl]-4-methylbenzenesulfonamide}, C28H24N4O2S2, the pentacyclic system is relatively planar [maximum deviation from the mean plane = 0.242 (1) Å]. The dihedral angle between two quinoline ring systems is 8.23 (2)° and that between the two halves of the 1,4-thiazine ring is 5.68 (3)°. The conformation adopted by the 3-(p-tolylsulfonylamino)propyl substituent allows for the formation of an intramolecular N—H...N hydrogen bond and places the benzene ring of this substituent above one of the quinoline fragments of the pentacyclic system. In the crystal, molecules are arranged via π–π stacking interactions into (0-11) layers [centroid–centroid distances = 3.981 (1)–4.320 (1) Å for the rings in the pentacyclic system and 3.645 (1) Å for the tolyl benzene rings]. In addition, molecules are involved in weak C—H...O, which connect the layers, and C—H...S hydrogen bonds. The title compound shows promising anticancer activity against renal cancer cell line UO-31. urn:issn:1600-5368 Jeleń, M. Shkurenko, A. Suwińska, K. Pluta, K. Morak-Młodawska, B. 2013-05-25 doi:10.1107/S1600536813013950 International Union of Crystallography In the title molecule {systematic name: N-[3-(diquino[3,2-b;2′,3′-e][1,4]thiazin-6-yl)propyl]-4-methylbenzenesulfonamide}, C28H24N4O2S2, the pentacyclic system is relatively planar [maximum deviation from the mean plane = 0.242 (1) Å]. The dihedral angle between two quinoline ring systems is 8.23 (2)° and that between the two halves of the 1,4-thiazine ring is 5.68 (3)°. The conformation adopted by the 3-(p-tolylsulfonylamino)propyl substituent allows for the formation of an intramolecular N—H...N hydrogen bond and places the benzene ring of this substituent above one of the quinoline fragments of the pentacyclic system. In the crystal, molecules are arranged via π–π stacking interactions into (0-11) layers [centroid–centroid distances = 3.981 (1)–4.320 (1) Å for the rings in the pentacyclic system and 3.645 (1) Å for the tolyl benzene rings]. In addition, molecules are involved in weak C—H...O, which connect the layers, and C—H...S hydrogen bonds. The title compound shows promising anticancer activity against renal cancer cell line UO-31. EN In the title molecule {systematic name: N-[3-(diquino[3,2-b;2′,3′-e][1,4]thiazin-6-yl)propyl]-4-methylbenzenesulfonamide}, C28H24N4O2S2, the pentacyclic system is relatively planar [maximum deviation from the mean plane = 0.242 (1) Å]. The dihedral angle between two quinoline ring systems is 8.23 (2)° and that between the two halves of the 1,4-thiazine ring is 5.68 (3)°. The conformation adopted by the 3-(p-tolylsulfonylamino)propyl substituent allows for the formation of an intramolecular N—H...N hydrogen bond and places the benzene ring of this substituent above one of the quinoline fragments of the pentacyclic system. In the crystal, molecules are arranged via π–π stacking interactions into (0-11) layers [centroid–centroid distances = 3.981 (1)–4.320 (1) Å for the rings in the pentacyclic system and 3.645 (1) Å for the tolyl benzene rings]. In addition, molecules are involved in weak C—H...O, which connect the layers, and C—H...S hydrogen bonds. The title compound shows promising anticancer activity against renal cancer cell line UO-31. text/html 6-[3-(p-Tolylsulfonylamino)propyl]diquinothiazinePart CXXXVII in the series of `Azinyl Sulfides'. text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o972 o973 http://scripts.iucr.org/cgi-bin/paper?go2089 The title compound, C19H19N5O5·3.5H2O, crystallizes with 3.5 molecules of water in the asymmetric unit, one of which lies on a mirror plane. One of the water molecules links the molecules, forming centrosymmetric dimers. These dimers are then linked through further N—H...O and O—H...O hydrogen bonding, leading to the observed three-dimensional structure. urn:issn:1600-5368 Roy, S. Das, S. 2013-05-25 doi:10.1107/S1600536813013986 International Union of Crystallography The title compound, C19H19N5O5·3.5H2O, crystallizes with 3.5 molecules of water in the asymmetric unit, one of which lies on a mirror plane. One of the water molecules links the molecules, forming centrosymmetric dimers. These dimers are then linked through further N—H...O and O—H...O hydrogen bonding, leading to the observed three-dimensional structure. EN The title compound, C19H19N5O5·3.5H2O, crystallizes with 3.5 molecules of water in the asymmetric unit, one of which lies on a mirror plane. One of the water molecules links the molecules, forming centrosymmetric dimers. These dimers are then linked through further N—H...O and O—H...O hydrogen bonding, leading to the observed three-dimensional structure. text/html 5-(6-Amino-1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-1,3-dimethyl-1H-chromeno[2,3-d]pyrimidine-2,4(3H,5H)-dione 3.5-hydrate text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o974 o975 http://scripts.iucr.org/cgi-bin/paper?bq2386 In the main molecule of the title compound, C21H18Br3N3·CH2Cl2, the triazinane ring adopts a chair conformation with three 4-bromophenyl substituents, two in diaxial positions and the third in an equatorial arrangement (eaa). The torsion angles around the N—C bonds in the triazinane ring are in the range 55.6 (5)–60.1 (5)°. The structure can be described as being built up of alternating layers along the b axis with the CH2Cl2 solvent molecules sandwiched between these layers. No classical hydrogen-bonding interactions are observed in the crystal structure. urn:issn:1600-5368 Chebbah, M. Bouchemma, A. Bouacida, S. Lefrada, L. Bouhenguel, M. 2013-05-25 doi:10.1107/S1600536813013743 International Union of Crystallography In the main molecule of the title compound, C21H18Br3N3·CH2Cl2, the triazinane ring adopts a chair conformation with three 4-bromophenyl substituents, two in diaxial positions and the third in an equatorial arrangement (eaa). The torsion angles around the N—C bonds in the triazinane ring are in the range 55.6 (5)–60.1 (5)°. The structure can be described as being built up of alternating layers along the b axis with the CH2Cl2 solvent molecules sandwiched between these layers. No classical hydrogen-bonding interactions are observed in the crystal structure. EN In the main molecule of the title compound, C21H18Br3N3·CH2Cl2, the triazinane ring adopts a chair conformation with three 4-bromophenyl substituents, two in diaxial positions and the third in an equatorial arrangement (eaa). The torsion angles around the N—C bonds in the triazinane ring are in the range 55.6 (5)–60.1 (5)°. The structure can be described as being built up of alternating layers along the b axis with the CH2Cl2 solvent molecules sandwiched between these layers. No classical hydrogen-bonding interactions are observed in the crystal structure. text/html 1,3,5-Tris(4-bromophenyl)-1,3,5-triazinane dichloromethane monosolvate text 6 69 2013-05-25 Acta Crystallographica Section E: Structure Reports Online organic compounds o976 o976