http://journals.iucr.org/e/issues/2012/03/00/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 2012-03-15 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 68, Part 3, 2012 text monthly 1 2002-01-01T00:00+00:00 3 68 2012-03-15 Acta Crystallographica Section E: Structure Reports Online i19 urn:issn:1600-5368 med@iucr.org March 2012 2012-03-15 http://journals.iucr.org/logos/rss10e.gif http://journals.iucr.org/e/issues/2012/03/00/isscontsbdy.html Still image http://scripts.iucr.org/cgi-bin/paper?hy2496 In the title coordination polymer, [Cd(C7H4N3O2)2(C3H7NO)2]n, the CdII atom, lying on an inversion center, is six-coordinated in a distorted N4O2 octahedral geometry. The N atoms of the 4-nitrophenylcyanamide anions form the equatorial plane and the O atoms of the dimethylformamide molecules occupy the axial positions. The anions act as bridging ligands, connecting the Cd atoms into a one-dimensional coordination polymer along [100]. urn:issn:1600-5368 Chiniforoshan, H. Jazestani, M. Notash, B. 2012-02-04 doi:10.1107/S1600536812001924 International Union of Crystallography In the title coordination polymer, [Cd(C7H4N3O2)2(C3H7NO)2]n, the CdII atom, lying on an inversion center, is six-coordinated in a distorted N4O2 octahedral geometry. The N atoms of the 4-nitrophenylcyanamide anions form the equatorial plane and the O atoms of the dimethylformamide molecules occupy the axial positions. The anions act as bridging ligands, connecting the Cd atoms into a one-dimensional coordination polymer along [100]. EN In the title coordination polymer, [Cd(C7H4N3O2)2(C3H7NO)2]n, the CdII atom, lying on an inversion center, is six-coordinated in a distorted N4O2 octahedral geometry. The N atoms of the 4-nitrophenylcyanamide anions form the equatorial plane and the O atoms of the dimethylformamide molecules occupy the axial positions. The anions act as bridging ligands, connecting the Cd atoms into a one-dimensional coordination polymer along [100]. text/html catena-Poly[[bis(dimethylformamide-κO)cadmium]-bis(μ-4-nitrophenylcyanamido-κ2N1:N3)] text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m232 m232 http://scripts.iucr.org/cgi-bin/paper?br2188 The title compound, [Co(C10H8N2)3][Fe(C2O4)3]·H2O, consists of two discrete tris(chelate) metal ions (CoIIIN6 and FeIIIO6 chromophores) and a water molecule. The structure is highly symmetrical; the CoIII and FeIII ions occupy positions with site symmetry 3.2. The coordination polyhedra of the metal atoms have a nearly octahedral geometry with noticeable trigonal distortions. The Co—N and Fe—O bond lengths are equal by symmetry, viz. 1.981 (2) and 1.998 (4) Å, respectively. The cations and anions are arranged alternately along their threefold rotation axes parallel to [001], forming chains that are packed in a hexagonal manner. The water molecules occupy voids between the chains. The crystal under investigation was an inversion twin. urn:issn:1600-5368 Chygorin, E.N. Petrusenko, S.R. Kokozay, V.N. Omelchenko, I.V. Shishkin, O.V. 2012-02-04 doi:10.1107/S1600536812003224 International Union of Crystallography The title compound, [Co(C10H8N2)3][Fe(C2O4)3]·H2O, consists of two discrete tris(chelate) metal ions (CoIIIN6 and FeIIIO6 chromophores) and a water molecule. The structure is highly symmetrical; the CoIII and FeIII ions occupy positions with site symmetry 3.2. The coordination polyhedra of the metal atoms have a nearly octahedral geometry with noticeable trigonal distortions. The Co—N and Fe—O bond lengths are equal by symmetry, viz. 1.981 (2) and 1.998 (4) Å, respectively. The cations and anions are arranged alternately along their threefold rotation axes parallel to [001], forming chains that are packed in a hexagonal manner. The water molecules occupy voids between the chains. The crystal under investigation was an inversion twin. EN The title compound, [Co(C10H8N2)3][Fe(C2O4)3]·H2O, consists of two discrete tris(chelate) metal ions (CoIIIN6 and FeIIIO6 chromophores) and a water molecule. The structure is highly symmetrical; the CoIII and FeIII ions occupy positions with site symmetry 3.2. The coordination polyhedra of the metal atoms have a nearly octahedral geometry with noticeable trigonal distortions. The Co—N and Fe—O bond lengths are equal by symmetry, viz. 1.981 (2) and 1.998 (4) Å, respectively. The cations and anions are arranged alternately along their threefold rotation axes parallel to [001], forming chains that are packed in a hexagonal manner. The water molecules occupy voids between the chains. The crystal under investigation was an inversion twin. text/html Tris(2,2′-bipyridine-κ2N,N′)cobalt(III) tris(oxalato-κ2O1,O2)ferrate(III) monohydrate text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m233 m234 http://scripts.iucr.org/cgi-bin/paper?rk2329 In the title compound, [HgCl2(C12H19N3)], the HgII ion is coordinated by three N atoms of the (1R,2R)-N-(pyridin-2-ylmethyl)cyclohexane-1,2-diamine ligand and by a Cl atom in the basal plane, and by a second Cl atom in the apical position, within a distorted square-pyramidal geometry. The coordination of the enantiopure ligand to the metal atom renders the central N atom chiral with an S configuration, so the complex is enantiomerically pure and corresponds to the S,R,R diastereoisomer. Molecules are linked via weak N—H...Cl hydrogen bonds into a one-dimensional hydrogen-bonding supramolecular chain along the crystallographic b axis. urn:issn:1600-5368 Gao, C.-Z. Zhang, X.-Y. Cheng, L. 2012-02-04 doi:10.1107/S1600536812003340 International Union of Crystallography In the title compound, [HgCl2(C12H19N3)], the HgII ion is coordinated by three N atoms of the (1R,2R)-N-(pyridin-2-ylmethyl)cyclohexane-1,2-diamine ligand and by a Cl atom in the basal plane, and by a second Cl atom in the apical position, within a distorted square-pyramidal geometry. The coordination of the enantiopure ligand to the metal atom renders the central N atom chiral with an S configuration, so the complex is enantiomerically pure and corresponds to the S,R,R diastereoisomer. Molecules are linked via weak N—H...Cl hydrogen bonds into a one-dimensional hydrogen-bonding supramolecular chain along the crystallographic b axis. EN In the title compound, [HgCl2(C12H19N3)], the HgII ion is coordinated by three N atoms of the (1R,2R)-N-(pyridin-2-ylmethyl)cyclohexane-1,2-diamine ligand and by a Cl atom in the basal plane, and by a second Cl atom in the apical position, within a distorted square-pyramidal geometry. The coordination of the enantiopure ligand to the metal atom renders the central N atom chiral with an S configuration, so the complex is enantiomerically pure and corresponds to the S,R,R diastereoisomer. Molecules are linked via weak N—H...Cl hydrogen bonds into a one-dimensional hydrogen-bonding supramolecular chain along the crystallographic b axis. text/html Dichlorido[(1R,2R)-N-(pyridin-2-ylmethyl)cyclohexane-1,2-diamine-κ3N,N′,N′′]mercury(II) text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m235 m235 http://scripts.iucr.org/cgi-bin/paper?bt5805 The title Schiff base complex, [V(C13H10N3O2)O2], features a square-pyramidal coordination geometry defined by the O,N′,O′-donors of the tridentate Schiff base ligand and two oxide O atoms; one oxide O atom occupies the apical position. In the crystal, pyridinium–oxide N—H...O hydrogen bonds lead to zigzag supramolecular chains with a flattened topology along [101]. The investigated crystal was twinned by nonmerohedry; the minor component refined to 18.5 (5)%. urn:issn:1600-5368 Shahverdizadeh, G.H. Ng, S.W. Tiekink, E.R.T. Mirtamizdoust, B. 2012-02-04 doi:10.1107/S1600536812003637 International Union of Crystallography The title Schiff base complex, [V(C13H10N3O2)O2], features a square-pyramidal coordination geometry defined by the O,N′,O′-donors of the tridentate Schiff base ligand and two oxide O atoms; one oxide O atom occupies the apical position. In the crystal, pyridinium–oxide N—H...O hydrogen bonds lead to zigzag supramolecular chains with a flattened topology along [101]. The investigated crystal was twinned by nonmerohedry; the minor component refined to 18.5 (5)%. EN The title Schiff base complex, [V(C13H10N3O2)O2], features a square-pyramidal coordination geometry defined by the O,N′,O′-donors of the tridentate Schiff base ligand and two oxide O atoms; one oxide O atom occupies the apical position. In the crystal, pyridinium–oxide N—H...O hydrogen bonds lead to zigzag supramolecular chains with a flattened topology along [101]. The investigated crystal was twinned by nonmerohedry; the minor component refined to 18.5 (5)%. text/html cis-Dioxido[N′-(2-oxidobenzylidene)pyridinium-4-carbohydrazidato-κ3O,N′,O′]vanadium(V) text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m236 m236 http://scripts.iucr.org/cgi-bin/paper?hg5168 In the title PbII complex, [Pb2(C2Cl3O2)2(NO3)2(C12H8N2)2]n, the 1,10-phenanthroline ligand is chelating, the nitrate anion chelates one PbII ion and simultaneously bridges a neighbouring PbII ion via the third O atom, and the trichloroacetate anion is bidentate, bridging two PbII ions. The coordination geometry is based on a pentagonal–bipramidal geometry defined by an N2O5 donor set with no obvious stereochemical role for the lead-bound lone pair of electrons. The coordination polymer has a zigzag topology along [010] and comprises alternating eight-membered {PbONO}2 and {PbOCO}2 rings. urn:issn:1600-5368 Shahverdizadeh, G.H. Ng, S.W. Tiekink, E.R.T. Mirtamizdoust, B. 2012-02-04 doi:10.1107/S1600536812003595 International Union of Crystallography In the title PbII complex, [Pb2(C2Cl3O2)2(NO3)2(C12H8N2)2]n, the 1,10-phenanthroline ligand is chelating, the nitrate anion chelates one PbII ion and simultaneously bridges a neighbouring PbII ion via the third O atom, and the trichloroacetate anion is bidentate, bridging two PbII ions. The coordination geometry is based on a pentagonal–bipramidal geometry defined by an N2O5 donor set with no obvious stereochemical role for the lead-bound lone pair of electrons. The coordination polymer has a zigzag topology along [010] and comprises alternating eight-membered {PbONO}2 and {PbOCO}2 rings. EN In the title PbII complex, [Pb2(C2Cl3O2)2(NO3)2(C12H8N2)2]n, the 1,10-phenanthroline ligand is chelating, the nitrate anion chelates one PbII ion and simultaneously bridges a neighbouring PbII ion via the third O atom, and the trichloroacetate anion is bidentate, bridging two PbII ions. The coordination geometry is based on a pentagonal–bipramidal geometry defined by an N2O5 donor set with no obvious stereochemical role for the lead-bound lone pair of electrons. The coordination polymer has a zigzag topology along [010] and comprises alternating eight-membered {PbONO}2 and {PbOCO}2 rings. text/html catena-Poly[[(1,10-phenanthroline-κ2N,N′)lead(II)]-di-μ-nitrato-κ3O,O′:O′′;κ3O:O′,O′′-[(1,10-phenanthroline-κ2N,N′)lead(II)]-bis(μ-2,2,2-trichloroacetato-κ2O:O′)] text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m237 m238 http://scripts.iucr.org/cgi-bin/paper?wm2587 The title ion-pair complex, (C25H20ClFP)2[Ni(C2N2S3)2], was obtained by the direct reaction of (4-F,2-ClBzTPP)+·Br− [4-F,2-ClBzTPP+ is (2-chloro-4-fluorobenzyl)triphenylphosphonium], NiCl2·6H2O and Na2tdas (tdas2− is 1,2,5-thiadiazole-3,4-dithiolate) in methanol. The asymmetric unit of the title structure comprises one (4-F,2-ClBzTPP)+ cation and half of an [Ni(tdas)2]2− complex anion, with the NiII ion situated on a center of symmetry, leading to a slightly distorted square-planar coordination of the latter. In the cation, the tetrahedral angles around the P atom are nearly undistorted. In the crystal, the cations and anions are linked by C—H...S, C—H...N and C—H...Cl hydrogen bonds. urn:issn:1600-5368 Zeng, Z.-H. Yang, S.-B. 2012-02-04 doi:10.1107/S1600536812003625 International Union of Crystallography The title ion-pair complex, (C25H20ClFP)2[Ni(C2N2S3)2], was obtained by the direct reaction of (4-F,2-ClBzTPP)+·Br− [4-F,2-ClBzTPP+ is (2-chloro-4-fluorobenzyl)triphenylphosphonium], NiCl2·6H2O and Na2tdas (tdas2− is 1,2,5-thiadiazole-3,4-dithiolate) in methanol. The asymmetric unit of the title structure comprises one (4-F,2-ClBzTPP)+ cation and half of an [Ni(tdas)2]2− complex anion, with the NiII ion situated on a center of symmetry, leading to a slightly distorted square-planar coordination of the latter. In the cation, the tetrahedral angles around the P atom are nearly undistorted. In the crystal, the cations and anions are linked by C—H...S, C—H...N and C—H...Cl hydrogen bonds. EN The title ion-pair complex, (C25H20ClFP)2[Ni(C2N2S3)2], was obtained by the direct reaction of (4-F,2-ClBzTPP)+·Br− [4-F,2-ClBzTPP+ is (2-chloro-4-fluorobenzyl)triphenylphosphonium], NiCl2·6H2O and Na2tdas (tdas2− is 1,2,5-thiadiazole-3,4-dithiolate) in methanol. The asymmetric unit of the title structure comprises one (4-F,2-ClBzTPP)+ cation and half of an [Ni(tdas)2]2− complex anion, with the NiII ion situated on a center of symmetry, leading to a slightly distorted square-planar coordination of the latter. In the cation, the tetrahedral angles around the P atom are nearly undistorted. In the crystal, the cations and anions are linked by C—H...S, C—H...N and C—H...Cl hydrogen bonds. text/html Bis[(2-chloro-4-fluorobenzyl)triphenylphosphonium] bis(1,2,5-thiadiazole-3,4-dithiolato)nickelate(II) text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m239 m240 http://scripts.iucr.org/cgi-bin/paper?xu5457 The 4-sulfophthalate trianion in the polymeric title complex, {[Dy(C8H3O7S)(C12H8N2)(H2O)2]·2H2O}n, bridges three water/phenanthroline-coordinated DyIII atoms to form a three-dimensional network architecture. The metal atom is further chelated by a carboxylate group and is covalently bonded to a monodentate carboxylate group and to a monodentate sulfonate group in a distorted square-antiprismatic geometry. The coordinating and the solvent water molecules are hydrogen bonded to the network. In the crystal, one solvent water molecule is disordered over two positions [major component = 59 (3)%]. urn:issn:1600-5368 Zhang, K.-L. Lin, J.-G. Ng, S.W. 2012-02-04 doi:10.1107/S1600536812003613 International Union of Crystallography The 4-sulfophthalate trianion in the polymeric title complex, {[Dy(C8H3O7S)(C12H8N2)(H2O)2]·2H2O}n, bridges three water/phenanthroline-coordinated DyIII atoms to form a three-dimensional network architecture. The metal atom is further chelated by a carboxylate group and is covalently bonded to a monodentate carboxylate group and to a monodentate sulfonate group in a distorted square-antiprismatic geometry. The coordinating and the solvent water molecules are hydrogen bonded to the network. In the crystal, one solvent water molecule is disordered over two positions [major component = 59 (3)%]. EN The 4-sulfophthalate trianion in the polymeric title complex, {[Dy(C8H3O7S)(C12H8N2)(H2O)2]·2H2O}n, bridges three water/phenanthroline-coordinated DyIII atoms to form a three-dimensional network architecture. The metal atom is further chelated by a carboxylate group and is covalently bonded to a monodentate carboxylate group and to a monodentate sulfonate group in a distorted square-antiprismatic geometry. The coordinating and the solvent water molecules are hydrogen bonded to the network. In the crystal, one solvent water molecule is disordered over two positions [major component = 59 (3)%]. text/html Poly[[diaqua(1,10-phenanthroline-κ2N,N′)(μ3-4-sulfonatobenzene-1,2-dicarboxylato-κ4O1:O2,O2′:O4)dysprosium(III)] dihydrate] text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m241 m241 http://scripts.iucr.org/cgi-bin/paper?bt5807 The title compound, [Cu2(C2Cl3O2)2Cl2(C12H8N2)2], features a centrosymmetric binuclear complex. The coordination geometry around the CuII atom is square-pyramidal, comprising two N atoms from a symmetrically chelating 1,10-phenanthroline ligand, one O atom from a trichloroacetate ligand and two Cl− anions. In addition, there is a weak intramolecular Cu...O interaction of 2.9403 (14) Å involving the carbonyl O atom of the trichloroacetate ligand. The central Cu2Cl2 core takes the form of a rhombus, owing to the disparate Cu—Cl bond lengths. Molecules are connected in the crystal structure by C—H...Cl and C—H...O interactions. urn:issn:1600-5368 Shahverdizadeh, G.H. Ng, S.W. Tiekink, E.R.T. Mirtamizdoust, B. 2012-02-04 doi:10.1107/S1600536812003947 International Union of Crystallography The title compound, [Cu2(C2Cl3O2)2Cl2(C12H8N2)2], features a centrosymmetric binuclear complex. The coordination geometry around the CuII atom is square-pyramidal, comprising two N atoms from a symmetrically chelating 1,10-phenanthroline ligand, one O atom from a trichloroacetate ligand and two Cl− anions. In addition, there is a weak intramolecular Cu...O interaction of 2.9403 (14) Å involving the carbonyl O atom of the trichloroacetate ligand. The central Cu2Cl2 core takes the form of a rhombus, owing to the disparate Cu—Cl bond lengths. Molecules are connected in the crystal structure by C—H...Cl and C—H...O interactions. EN The title compound, [Cu2(C2Cl3O2)2Cl2(C12H8N2)2], features a centrosymmetric binuclear complex. The coordination geometry around the CuII atom is square-pyramidal, comprising two N atoms from a symmetrically chelating 1,10-phenanthroline ligand, one O atom from a trichloroacetate ligand and two Cl− anions. In addition, there is a weak intramolecular Cu...O interaction of 2.9403 (14) Å involving the carbonyl O atom of the trichloroacetate ligand. The central Cu2Cl2 core takes the form of a rhombus, owing to the disparate Cu—Cl bond lengths. Molecules are connected in the crystal structure by C—H...Cl and C—H...O interactions. text/html Di-μ-chlorido-bis[(1,10-phenanthroline-κ2N,N′)(trichloroacetato-κO)copper(II)] text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m242 m243 http://scripts.iucr.org/cgi-bin/paper?hb6614 The UVI atom in the title complex, [U(C17H15N3O2S)O2(C2H6OS)], exists within a distorted pentagonal–pyramidal geometry where the oxide atoms occupy axial positions [O—U—O = 177.84 (14)°] and the pentagonal plane is defined by the N2O2 atoms of the tetradentate Schiff base ligand and the O atom of the dimethyl sulfoxide molecule. In the crystal, centrosymmetric aggregates are formed via pairs of C—H...O interactions. The azomethine C=N atoms and ethylthiolyl group are disordered over two orientations in a 0.828 (3):0.172 (3) ratio. urn:issn:1600-5368 Takjoo, R. Ng, S.W. Tiekink, E.R.T. 2012-02-04 doi:10.1107/S1600536812003789 International Union of Crystallography The UVI atom in the title complex, [U(C17H15N3O2S)O2(C2H6OS)], exists within a distorted pentagonal–pyramidal geometry where the oxide atoms occupy axial positions [O—U—O = 177.84 (14)°] and the pentagonal plane is defined by the N2O2 atoms of the tetradentate Schiff base ligand and the O atom of the dimethyl sulfoxide molecule. In the crystal, centrosymmetric aggregates are formed via pairs of C—H...O interactions. The azomethine C=N atoms and ethylthiolyl group are disordered over two orientations in a 0.828 (3):0.172 (3) ratio. EN The UVI atom in the title complex, [U(C17H15N3O2S)O2(C2H6OS)], exists within a distorted pentagonal–pyramidal geometry where the oxide atoms occupy axial positions [O—U—O = 177.84 (14)°] and the pentagonal plane is defined by the N2O2 atoms of the tetradentate Schiff base ligand and the O atom of the dimethyl sulfoxide molecule. In the crystal, centrosymmetric aggregates are formed via pairs of C—H...O interactions. The azomethine C=N atoms and ethylthiolyl group are disordered over two orientations in a 0.828 (3):0.172 (3) ratio. text/html (Dimethyl sulfoxide-κO)[2-({(ethylsulfanyl)[2-(2-oxidobenzylidene-κO)hydrazinylidene-κN2]methyl}iminomethyl)phenolato-κO]dioxidouranium(VI) text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m244 m245 http://scripts.iucr.org/cgi-bin/paper?hg5171 In the title complex, [Sn(C17H10ClNO2)Cl2(CH3OH)], the SnIV atom features a distorted octahedral geometry defined by the O,N,O′-donors of the dianion, two Cl atoms and the methanol O atom. The six-membered chelate ring has a half-chair conformation with the Sn atom lying 0.449 (4) Å out of the plane defined by the remaining atoms (r.m.s. deviation = 0.0238 Å). Supramolecular helical chains along [100], mediated by O—H...O hydrogen bonds, feature in the crystal packing. Chains are linked by C—H...O, C—H...Cl and π–π [centroid–centroid distance = 3.598 (2) Å] interactions. urn:issn:1600-5368 Shahverdizadeh, G.H. Ng, S.W. Tiekink, E.R.T. Mirtamizdoust, B. 2012-02-04 doi:10.1107/S160053681200390X International Union of Crystallography In the title complex, [Sn(C17H10ClNO2)Cl2(CH3OH)], the SnIV atom features a distorted octahedral geometry defined by the O,N,O′-donors of the dianion, two Cl atoms and the methanol O atom. The six-membered chelate ring has a half-chair conformation with the Sn atom lying 0.449 (4) Å out of the plane defined by the remaining atoms (r.m.s. deviation = 0.0238 Å). Supramolecular helical chains along [100], mediated by O—H...O hydrogen bonds, feature in the crystal packing. Chains are linked by C—H...O, C—H...Cl and π–π [centroid–centroid distance = 3.598 (2) Å] interactions. EN In the title complex, [Sn(C17H10ClNO2)Cl2(CH3OH)], the SnIV atom features a distorted octahedral geometry defined by the O,N,O′-donors of the dianion, two Cl atoms and the methanol O atom. The six-membered chelate ring has a half-chair conformation with the Sn atom lying 0.449 (4) Å out of the plane defined by the remaining atoms (r.m.s. deviation = 0.0238 Å). Supramolecular helical chains along [100], mediated by O—H...O hydrogen bonds, feature in the crystal packing. Chains are linked by C—H...O, C—H...Cl and π–π [centroid–centroid distance = 3.598 (2) Å] interactions. text/html Dichlorido{1-[N-(5-chloro-2-oxidophenyl)carboximidoyl]naphthalen-2-olato-κ3O,N,O′}(methanol-κO)tin(IV) text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m246 m247 http://scripts.iucr.org/cgi-bin/paper?mw2048 The title compound, [Fe2(C15H12N2S3)(CO)6], was prepared as an azadithiolatodiiron model for the active site of [FeFe]-hydrogenase. The Fe2S2 core adopts a butterfly shape, with each metal having a pseudo square-pyramidal geometry. The N-substituted azadithiolate is μ2-κ4S,S′:S,S′-coordinated to the Fe(CO)3 moieties to form two fused six-membered rings with different conformations. The sum of the C—N—C angles around the N atom [356.85 (15)°] indicates a flattening of the trigonal–pyramidal geometry about the N atom and an increase in the degree of sp2-hybridization. urn:issn:1600-5368 Gao, S. Duan, Q. Jiang, D. 2012-02-04 doi:10.1107/S1600536812003753 International Union of Crystallography The title compound, [Fe2(C15H12N2S3)(CO)6], was prepared as an azadithiolatodiiron model for the active site of [FeFe]-hydrogenase. The Fe2S2 core adopts a butterfly shape, with each metal having a pseudo square-pyramidal geometry. The N-substituted azadithiolate is μ2-κ4S,S′:S,S′-coordinated to the Fe(CO)3 moieties to form two fused six-membered rings with different conformations. The sum of the C—N—C angles around the N atom [356.85 (15)°] indicates a flattening of the trigonal–pyramidal geometry about the N atom and an increase in the degree of sp2-hybridization. EN The title compound, [Fe2(C15H12N2S3)(CO)6], was prepared as an azadithiolatodiiron model for the active site of [FeFe]-hydrogenase. The Fe2S2 core adopts a butterfly shape, with each metal having a pseudo square-pyramidal geometry. The N-substituted azadithiolate is μ2-κ4S,S′:S,S′-coordinated to the Fe(CO)3 moieties to form two fused six-membered rings with different conformations. The sum of the C—N—C angles around the N atom [356.85 (15)°] indicates a flattening of the trigonal–pyramidal geometry about the N atom and an increase in the degree of sp2-hybridization. text/html {μ-2-[4-(1,3-Benzothiazol-2-yl)phenyl]-2-azapropane-1,3-dithiolato-κ4S,S′:S,S′}bis[tricarbonyliron(I)] text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m248 m248 http://scripts.iucr.org/cgi-bin/paper?cv5239 The asymmetric unit of the title compound, [Co(C6H6N2O)2(H2O)4](C7H5O3)2·4H2O, contains one-half of the complex cation with the CoII ion located on an inversion center, a 3-hydroxybenzoate counter-anion and two uncoordinated water molecules. Four water O atoms in the equatorial plane around the CoII ion [Co—O = 2.0593 (16) and 2.1118 (16) Å] form a slightly distorted square-planar arrangement, and the distorted octahedral geometry is completed by the two N atoms [Co—N = 2.1306 (18) Å] from two isonicotinamide ligands. In the anion, the carboxylate group is twisted from the attached benzene ring at 8.84 (17)°. In the crystal, a three-dimensional hydrogen-bonding network, formed by classical O—H...O and N—H...O hydrogen bonds, consolidates the crystal packing, which exhibits π–π interactions between the benzene and pyridine rings, with centroid–centroid distances of 3.458 (1) and 3.606 (1) Å, respectively. urn:issn:1600-5368 Zaman, İ.G. Çaylak Delibaş, N. Necefoğlu, H. Hökelek, T. 2012-02-04 doi:10.1107/S1600536812003911 International Union of Crystallography The asymmetric unit of the title compound, [Co(C6H6N2O)2(H2O)4](C7H5O3)2·4H2O, contains one-half of the complex cation with the CoII ion located on an inversion center, a 3-hydroxybenzoate counter-anion and two uncoordinated water molecules. Four water O atoms in the equatorial plane around the CoII ion [Co—O = 2.0593 (16) and 2.1118 (16) Å] form a slightly distorted square-planar arrangement, and the distorted octahedral geometry is completed by the two N atoms [Co—N = 2.1306 (18) Å] from two isonicotinamide ligands. In the anion, the carboxylate group is twisted from the attached benzene ring at 8.84 (17)°. In the crystal, a three-dimensional hydrogen-bonding network, formed by classical O—H...O and N—H...O hydrogen bonds, consolidates the crystal packing, which exhibits π–π interactions between the benzene and pyridine rings, with centroid–centroid distances of 3.458 (1) and 3.606 (1) Å, respectively. EN The asymmetric unit of the title compound, [Co(C6H6N2O)2(H2O)4](C7H5O3)2·4H2O, contains one-half of the complex cation with the CoII ion located on an inversion center, a 3-hydroxybenzoate counter-anion and two uncoordinated water molecules. Four water O atoms in the equatorial plane around the CoII ion [Co—O = 2.0593 (16) and 2.1118 (16) Å] form a slightly distorted square-planar arrangement, and the distorted octahedral geometry is completed by the two N atoms [Co—N = 2.1306 (18) Å] from two isonicotinamide ligands. In the anion, the carboxylate group is twisted from the attached benzene ring at 8.84 (17)°. In the crystal, a three-dimensional hydrogen-bonding network, formed by classical O—H...O and N—H...O hydrogen bonds, consolidates the crystal packing, which exhibits π–π interactions between the benzene and pyridine rings, with centroid–centroid distances of 3.458 (1) and 3.606 (1) Å, respectively. text/html trans-Tetraaquabis(isonicotinamide-κN1)cobalt(II) bis(3-hydroxybenzoate) tetrahydrate text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m249 m250 http://scripts.iucr.org/cgi-bin/paper?vm2147 The title complex, [Er(C32H16N8)(C5H7O2)(C12H8N2)], possesses a mirror plane and the asymmetric unit is half of the molecule. The ErIII cation, lying on the mirror plane, is eight-coordinated by two O atoms from acetylacetone, two N (Nphen) atoms from 1,10-phenanthroline and four isoindole N (Niso) atoms from the phthalocyanine ligand in an antiprismatic geometry. The Er—N distances are in the range 2.376 (5)–2.529 (4) Å and the Er—O distance is 2.272 (3) Å. Notably, the Er—Niso bonds are shorter than the Er—Nphen bonds, but longer than the Er—O bonds. urn:issn:1600-5368 Li, H.-F. Yan, P.-F. 2012-02-04 doi:10.1107/S1600536812003972 International Union of Crystallography The title complex, [Er(C32H16N8)(C5H7O2)(C12H8N2)], possesses a mirror plane and the asymmetric unit is half of the molecule. The ErIII cation, lying on the mirror plane, is eight-coordinated by two O atoms from acetylacetone, two N (Nphen) atoms from 1,10-phenanthroline and four isoindole N (Niso) atoms from the phthalocyanine ligand in an antiprismatic geometry. The Er—N distances are in the range 2.376 (5)–2.529 (4) Å and the Er—O distance is 2.272 (3) Å. Notably, the Er—Niso bonds are shorter than the Er—Nphen bonds, but longer than the Er—O bonds. EN The title complex, [Er(C32H16N8)(C5H7O2)(C12H8N2)], possesses a mirror plane and the asymmetric unit is half of the molecule. The ErIII cation, lying on the mirror plane, is eight-coordinated by two O atoms from acetylacetone, two N (Nphen) atoms from 1,10-phenanthroline and four isoindole N (Niso) atoms from the phthalocyanine ligand in an antiprismatic geometry. The Er—N distances are in the range 2.376 (5)–2.529 (4) Å and the Er—O distance is 2.272 (3) Å. Notably, the Er—Niso bonds are shorter than the Er—Nphen bonds, but longer than the Er—O bonds. text/html (Acetylacetonato-κ2O,O′)(phthalocyaninato-κ4N)(phenanthroline-κ2N,N′)erbium(III) text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m251 m251 http://scripts.iucr.org/cgi-bin/paper?rz2699 Through a diffusion reaction, cuprous bromide, triphenylphosphane and 1,3-bis(pyridin-4-yl)propane (bpp) were self-assembled to form the one-dimensional title compound, [Cu2Br2(C13H14N2)(C18H15P)2]n. Each CuI atom is coordinated by two Br atoms, one P atom from a triphenylphosphane ligand and one N atom from a bpp molecule in a distorted tetrahedral geometry. Two μ2-Br bridges connect two [Cu(PPh3)]+ units to form neutral [CuBr(PPh3)]2 dimers, which are linked by the flexible bridging bpp ligands to form a one-dimensional chain structure parallel to the c axis. The dihedral angle between the pyridine rings of the bpp ligand is 34.59 (14)°. urn:issn:1600-5368 Huang, W. Zhang, J. Zhang, C. 2012-02-04 doi:10.1107/S1600536812004084 International Union of Crystallography Through a diffusion reaction, cuprous bromide, triphenylphosphane and 1,3-bis(pyridin-4-yl)propane (bpp) were self-assembled to form the one-dimensional title compound, [Cu2Br2(C13H14N2)(C18H15P)2]n. Each CuI atom is coordinated by two Br atoms, one P atom from a triphenylphosphane ligand and one N atom from a bpp molecule in a distorted tetrahedral geometry. Two μ2-Br bridges connect two [Cu(PPh3)]+ units to form neutral [CuBr(PPh3)]2 dimers, which are linked by the flexible bridging bpp ligands to form a one-dimensional chain structure parallel to the c axis. The dihedral angle between the pyridine rings of the bpp ligand is 34.59 (14)°. EN Through a diffusion reaction, cuprous bromide, triphenylphosphane and 1,3-bis(pyridin-4-yl)propane (bpp) were self-assembled to form the one-dimensional title compound, [Cu2Br2(C13H14N2)(C18H15P)2]n. Each CuI atom is coordinated by two Br atoms, one P atom from a triphenylphosphane ligand and one N atom from a bpp molecule in a distorted tetrahedral geometry. Two μ2-Br bridges connect two [Cu(PPh3)]+ units to form neutral [CuBr(PPh3)]2 dimers, which are linked by the flexible bridging bpp ligands to form a one-dimensional chain structure parallel to the c axis. The dihedral angle between the pyridine rings of the bpp ligand is 34.59 (14)°. text/html catena-Poly[[(triphenylphosphane-κP)copper(I)]-di-μ-bromido-[(triphenylphosphane-κP)copper(I)]-μ-1,3-bis(pyridin-4-yl)propane-κ2N:N′] text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m252 m252 http://scripts.iucr.org/cgi-bin/paper?su2370 The title compound, C14H18O4, a derivative of caffeic acid, has an E configuration about the C=C bond. The benzene ring is almost coplanar with the C=C—C(O)—O—C linker [maximum deviation = 0.050 (2) Å], making a dihedral angle of only 4.53 (2)°. In the molecule, the adjacent hydroxy groups form an O—H...O interaction. In the crystal, molecules are linked by O—H...O hydrogen bonds, generating a chain propagating in the [110] direction. urn:issn:1600-5368 Gu, S.-S. Wang, J. Pan, F. Pang, N. Wu, F.-A. 2012-02-04 doi:10.1107/S1600536812003352 International Union of Crystallography The title compound, C14H18O4, a derivative of caffeic acid, has an E configuration about the C=C bond. The benzene ring is almost coplanar with the C=C—C(O)—O—C linker [maximum deviation = 0.050 (2) Å], making a dihedral angle of only 4.53 (2)°. In the molecule, the adjacent hydroxy groups form an O—H...O interaction. In the crystal, molecules are linked by O—H...O hydrogen bonds, generating a chain propagating in the [110] direction. EN The title compound, C14H18O4, a derivative of caffeic acid, has an E configuration about the C=C bond. The benzene ring is almost coplanar with the C=C—C(O)—O—C linker [maximum deviation = 0.050 (2) Å], making a dihedral angle of only 4.53 (2)°. In the molecule, the adjacent hydroxy groups form an O—H...O interaction. In the crystal, molecules are linked by O—H...O hydrogen bonds, generating a chain propagating in the [110] direction. text/html (E)-Isopentyl 3-(3,4-dihydroxyphenyl)acrylate text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o557 o557 http://scripts.iucr.org/cgi-bin/paper?su2367 In the title compound, C12H14N2O5, the five-membered 1,3-dioxolane ring has a twisted conformation. In the crystal, N—H...O and C—H...O hydrogen bonds link the molecules into a two-dimensional network lying parallel to the ab plane. There are also C—H...π interactions present in the crystal structure. urn:issn:1600-5368 Lv, C.-L. Chen, J.-H. Zhang, Y.-Z. Lu, D.-Q. OuYang, P.-K. 2012-02-04 doi:10.1107/S1600536812002401 International Union of Crystallography In the title compound, C12H14N2O5, the five-membered 1,3-dioxolane ring has a twisted conformation. In the crystal, N—H...O and C—H...O hydrogen bonds link the molecules into a two-dimensional network lying parallel to the ab plane. There are also C—H...π interactions present in the crystal structure. EN In the title compound, C12H14N2O5, the five-membered 1,3-dioxolane ring has a twisted conformation. In the crystal, N—H...O and C—H...O hydrogen bonds link the molecules into a two-dimensional network lying parallel to the ab plane. There are also C—H...π interactions present in the crystal structure. text/html (4R*,5R*)-2-(4-Methoxyphenyl)-1,3-dioxolane-4,5-dicarboxamide text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o558 o558 http://scripts.iucr.org/cgi-bin/paper?su2366 The title compound, C15H13N3O5, was prepared by condensing 5-hydroxy-2-nitrobenzaldehyde and 2-hydroxy-3-methylbenzohydrazide in methanol. The two benzene rings make a dihedral angle of 3.9 (3)°. An intramolecular O—H...O hydrogen bond is observed. The crystal structure is stabilized by intermolecular O—H...O and N—H...O hydrogen bonds, and C—H...O and π–π interactions [centroid–centroid distances = 3.5658 (17)–3.9287 (19) Å]. urn:issn:1600-5368 Zhu, Z.-F. Shao, L.-J. Shen, X.-H. 2012-02-04 doi:10.1107/S1600536812002437 International Union of Crystallography The title compound, C15H13N3O5, was prepared by condensing 5-hydroxy-2-nitrobenzaldehyde and 2-hydroxy-3-methylbenzohydrazide in methanol. The two benzene rings make a dihedral angle of 3.9 (3)°. An intramolecular O—H...O hydrogen bond is observed. The crystal structure is stabilized by intermolecular O—H...O and N—H...O hydrogen bonds, and C—H...O and π–π interactions [centroid–centroid distances = 3.5658 (17)–3.9287 (19) Å]. EN The title compound, C15H13N3O5, was prepared by condensing 5-hydroxy-2-nitrobenzaldehyde and 2-hydroxy-3-methylbenzohydrazide in methanol. The two benzene rings make a dihedral angle of 3.9 (3)°. An intramolecular O—H...O hydrogen bond is observed. The crystal structure is stabilized by intermolecular O—H...O and N—H...O hydrogen bonds, and C—H...O and π–π interactions [centroid–centroid distances = 3.5658 (17)–3.9287 (19) Å]. text/html 2-Hydroxy-N′-(5-hydroxy-2-nitrobenzylidene)-3-methylbenzohydrazide text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o559 o559 http://scripts.iucr.org/cgi-bin/paper?rz2700 In the title compound, C30H25NO5S, all the five-membered rings are in envelope conformations with the spiro and methylene C atoms as the flap atoms. Intramolecular C—H...O interactions stabilize the molecular structure and form S(6) and S(7) ring motifs. The mean plane through the hexahydropyrrolo[1,2-c]thiazole ring [r.m.s deviation of 0.0393 (1) Å] makes dihedral angles of 60.92 (5), 88.33 (4) and 84.12 (4)° with the terminal benzene ring and the mean planes of the mono and di-oxo substituted indan rings, respectively. Molecules are linked by intermolecular C—H...O interactions into a three-dimensional network. In addition, C—H...π and π–π interactions [centroid-to-centroid distance = 3.4084 (8) Å] further stabilize the crystal structure. urn:issn:1600-5368 Wei, A.C. Ali, M.A. Choon, T.S. Razak, I.A. Arshad, S. 2012-02-04 doi:10.1107/S1600536812003169 International Union of Crystallography In the title compound, C30H25NO5S, all the five-membered rings are in envelope conformations with the spiro and methylene C atoms as the flap atoms. Intramolecular C—H...O interactions stabilize the molecular structure and form S(6) and S(7) ring motifs. The mean plane through the hexahydropyrrolo[1,2-c]thiazole ring [r.m.s deviation of 0.0393 (1) Å] makes dihedral angles of 60.92 (5), 88.33 (4) and 84.12 (4)° with the terminal benzene ring and the mean planes of the mono and di-oxo substituted indan rings, respectively. Molecules are linked by intermolecular C—H...O interactions into a three-dimensional network. In addition, C—H...π and π–π interactions [centroid-to-centroid distance = 3.4084 (8) Å] further stabilize the crystal structure. EN In the title compound, C30H25NO5S, all the five-membered rings are in envelope conformations with the spiro and methylene C atoms as the flap atoms. Intramolecular C—H...O interactions stabilize the molecular structure and form S(6) and S(7) ring motifs. The mean plane through the hexahydropyrrolo[1,2-c]thiazole ring [r.m.s deviation of 0.0393 (1) Å] makes dihedral angles of 60.92 (5), 88.33 (4) and 84.12 (4)° with the terminal benzene ring and the mean planes of the mono and di-oxo substituted indan rings, respectively. Molecules are linked by intermolecular C—H...O interactions into a three-dimensional network. In addition, C—H...π and π–π interactions [centroid-to-centroid distance = 3.4084 (8) Å] further stabilize the crystal structure. text/html 7′-(2,5-Dimethoxyphenyl)-1′,3′,5′,6′,7′,7a'-hexahydrodispiro[indan-2,5′-pyrrolo[1,2-c][1,3]thiazole-6′,2′′-indan]-1,3,1′′-trione text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o560 o561 http://scripts.iucr.org/cgi-bin/paper?is5059 In the asymmetric unit of the title compound, C18H20N2O5, there are two crystallographic independent molecules. Both molecules are twisted; the dihedral angle between the two benzene rings is 7.2 (5)° in one molecule, whereas it is 85.9 (4)° in the other. Of the three methoxy groups in the 3,4,5-trimethoxyphenyl unit, two methoxy groups at meta positions are approximately coplanar with the benzene plane [C—O—C—C torsion angles of −2.3 (13)–4.8 (11)°], but the other methoxy, at the para position, is out of the plane [C—O—C—C of 72.8 (9)° in one molecule and −77.5 (9)° in the other]. In the crystal, molecules are linked by N—H...O hydrogen bonds and weak C—H...O interactions into tapes along the b axis. C—H...π interactions are also present. urn:issn:1600-5368 Fun, H.-K. Promdet, P. Horkaew, J. Chantrapromma, S. 2012-02-04 doi:10.1107/S1600536812003534 International Union of Crystallography In the asymmetric unit of the title compound, C18H20N2O5, there are two crystallographic independent molecules. Both molecules are twisted; the dihedral angle between the two benzene rings is 7.2 (5)° in one molecule, whereas it is 85.9 (4)° in the other. Of the three methoxy groups in the 3,4,5-trimethoxyphenyl unit, two methoxy groups at meta positions are approximately coplanar with the benzene plane [C—O—C—C torsion angles of −2.3 (13)–4.8 (11)°], but the other methoxy, at the para position, is out of the plane [C—O—C—C of 72.8 (9)° in one molecule and −77.5 (9)° in the other]. In the crystal, molecules are linked by N—H...O hydrogen bonds and weak C—H...O interactions into tapes along the b axis. C—H...π interactions are also present. EN In the asymmetric unit of the title compound, C18H20N2O5, there are two crystallographic independent molecules. Both molecules are twisted; the dihedral angle between the two benzene rings is 7.2 (5)° in one molecule, whereas it is 85.9 (4)° in the other. Of the three methoxy groups in the 3,4,5-trimethoxyphenyl unit, two methoxy groups at meta positions are approximately coplanar with the benzene plane [C—O—C—C torsion angles of −2.3 (13)–4.8 (11)°], but the other methoxy, at the para position, is out of the plane [C—O—C—C of 72.8 (9)° in one molecule and −77.5 (9)° in the other]. In the crystal, molecules are linked by N—H...O hydrogen bonds and weak C—H...O interactions into tapes along the b axis. C—H...π interactions are also present. text/html (E)-4-Methoxy-N′-(3,4,5-trimethoxybenzylidene)benzohydrazide text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o562 o563 http://scripts.iucr.org/cgi-bin/paper?vm2150 The asymmetric unit of the title compound, C19H18I4N2O2, comprises a potentially tetradentate Schiff base ligand. The disordered H atoms on the N and O atoms were refined with site occupancies of 0.54 (8)/0.46 (8) and 0.59 (7)/0.41 (7), respectively. The dihedral angle between the benzene rings is 73.3 (3)°. Intramolecular O—H...N and N—H...O hydrogen bonds make S(6) ring motifs. Short I...I [3.8919 (7) Å] and I...Cg [Cg is a ring centroid; 3.911 (2) Å] contacts are present in the crystal structure. The crystal structure is further stabilized by intermolecular π–π interactions [centroid-to-centroid distance = 3.827 (3) Å]. urn:issn:1600-5368 Kargar, H. Kia, R. Shakarami, T. Tahir, M.N. 2012-02-04 doi:10.1107/S1600536812003704 International Union of Crystallography The asymmetric unit of the title compound, C19H18I4N2O2, comprises a potentially tetradentate Schiff base ligand. The disordered H atoms on the N and O atoms were refined with site occupancies of 0.54 (8)/0.46 (8) and 0.59 (7)/0.41 (7), respectively. The dihedral angle between the benzene rings is 73.3 (3)°. Intramolecular O—H...N and N—H...O hydrogen bonds make S(6) ring motifs. Short I...I [3.8919 (7) Å] and I...Cg [Cg is a ring centroid; 3.911 (2) Å] contacts are present in the crystal structure. The crystal structure is further stabilized by intermolecular π–π interactions [centroid-to-centroid distance = 3.827 (3) Å]. EN The asymmetric unit of the title compound, C19H18I4N2O2, comprises a potentially tetradentate Schiff base ligand. The disordered H atoms on the N and O atoms were refined with site occupancies of 0.54 (8)/0.46 (8) and 0.59 (7)/0.41 (7), respectively. The dihedral angle between the benzene rings is 73.3 (3)°. Intramolecular O—H...N and N—H...O hydrogen bonds make S(6) ring motifs. Short I...I [3.8919 (7) Å] and I...Cg [Cg is a ring centroid; 3.911 (2) Å] contacts are present in the crystal structure. The crystal structure is further stabilized by intermolecular π–π interactions [centroid-to-centroid distance = 3.827 (3) Å]. text/html 2-((E)-{3-[(E)-2-Hydroxy-3,5-diiodobenzylideneamino]-2,2-dimethylpropyl}iminomethyl)-4,6-diiodophenol text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o564 o564 http://scripts.iucr.org/cgi-bin/paper?xu5458 The asymmetric unit of the title compound, C21H13N3O2, contains two independent molecules with a similar structure. In one molecule, the central benzene ring is oriented with respect to the terminal benzene rings at 27.23 (7) and 67.96 (7)°; in the other molecule, the corresponding dihedral angles are 12.42 (7) and 64.55 (7)°. In both molecules, there is a short O—H...N interaction involving the OH group and the adjacent N atom. In the crystal, there are O—H...N hydrogen bonds, and C—H...O and N—H...O interactions linking the molecules to form a three-dimensional network. π–π stacking between the pyridine and benzene rings and between the benzene rings [centroid–centroid distances = 3.989 (2), 3.705 (2) and 3.607 (2) Å] may further stabilize the structure. A weak C—H...π interaction is present in the crystal. urn:issn:1600-5368 Tuncer, H. Görgülü, A.O. Hökelek, T. 2012-02-04 doi:10.1107/S1600536812003649 International Union of Crystallography The asymmetric unit of the title compound, C21H13N3O2, contains two independent molecules with a similar structure. In one molecule, the central benzene ring is oriented with respect to the terminal benzene rings at 27.23 (7) and 67.96 (7)°; in the other molecule, the corresponding dihedral angles are 12.42 (7) and 64.55 (7)°. In both molecules, there is a short O—H...N interaction involving the OH group and the adjacent N atom. In the crystal, there are O—H...N hydrogen bonds, and C—H...O and N—H...O interactions linking the molecules to form a three-dimensional network. π–π stacking between the pyridine and benzene rings and between the benzene rings [centroid–centroid distances = 3.989 (2), 3.705 (2) and 3.607 (2) Å] may further stabilize the structure. A weak C—H...π interaction is present in the crystal. EN The asymmetric unit of the title compound, C21H13N3O2, contains two independent molecules with a similar structure. In one molecule, the central benzene ring is oriented with respect to the terminal benzene rings at 27.23 (7) and 67.96 (7)°; in the other molecule, the corresponding dihedral angles are 12.42 (7) and 64.55 (7)°. In both molecules, there is a short O—H...N interaction involving the OH group and the adjacent N atom. In the crystal, there are O—H...N hydrogen bonds, and C—H...O and N—H...O interactions linking the molecules to form a three-dimensional network. π–π stacking between the pyridine and benzene rings and between the benzene rings [centroid–centroid distances = 3.989 (2), 3.705 (2) and 3.607 (2) Å] may further stabilize the structure. A weak C—H...π interaction is present in the crystal. text/html 4-{4-[(E)-(2-Hydroxyphenyl)iminomethyl]phenoxy}benzene-1,2-dicarbonitrile text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o565 o566 http://scripts.iucr.org/cgi-bin/paper?ld2042 The title compound, C15H12O5S2, crystallizes with two molecules in the asymmetric unit. In both molecules, the 1,3-benzodithiole plane and the aryl ring of the anisyl group are not quite coplanar; the corresponding dihedral angles are 20.4 (1) and 18.0 (1)°. π-Stacking [with centroid–centroid distances between 3.5440 (14) and 3.8421 (14) Å] takes place along [100] between the alternating benzodithiole benzene rings of symmetrically independent molecules, and also between the anisyl groups of symmetrically related molecules. Furthermore, molecules are linked through C—H...O interactions. urn:issn:1600-5368 Asahara, H. Mayer, P. Mayr, H. 2012-02-04 doi:10.1107/S1600536812002826 International Union of Crystallography The title compound, C15H12O5S2, crystallizes with two molecules in the asymmetric unit. In both molecules, the 1,3-benzodithiole plane and the aryl ring of the anisyl group are not quite coplanar; the corresponding dihedral angles are 20.4 (1) and 18.0 (1)°. π-Stacking [with centroid–centroid distances between 3.5440 (14) and 3.8421 (14) Å] takes place along [100] between the alternating benzodithiole benzene rings of symmetrically independent molecules, and also between the anisyl groups of symmetrically related molecules. Furthermore, molecules are linked through C—H...O interactions. EN The title compound, C15H12O5S2, crystallizes with two molecules in the asymmetric unit. In both molecules, the 1,3-benzodithiole plane and the aryl ring of the anisyl group are not quite coplanar; the corresponding dihedral angles are 20.4 (1) and 18.0 (1)°. π-Stacking [with centroid–centroid distances between 3.5440 (14) and 3.8421 (14) Å] takes place along [100] between the alternating benzodithiole benzene rings of symmetrically independent molecules, and also between the anisyl groups of symmetrically related molecules. Furthermore, molecules are linked through C—H...O interactions. text/html 2-(4-Methoxybenzylidene)-2H-1,3-benzodithiole 1,1,3,3-tetraoxide text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o567 o567 http://scripts.iucr.org/cgi-bin/paper?hb6612 In the title molecule, C24H32O10, one tert-butyl ester group is folded towards the central benzene ring while the other is directed away. The acetyl group is almost perpendicular to the benzene ring to which it is connected [C—C—O—C torsion angle = 90.4 (12)°]. The conformation about the ethene bond [1.313 (7) Å] is E. The atoms of the benzene ring and its attached ester group and part of the hydroxy tert-butyl ester side chain are disordered over two sets of sites in a 50:50 ratio. Linear supramolecular chains along the a axis mediated by hydroxy–carbonyl O—H...O hydrogen bonds feature in the crystal packing. The same H atom also partakes in an intramolecular O—H...O interaction. urn:issn:1600-5368 Hixson, J.L. Taylor, D.K. Ng, S.W. Tiekink, E.R.T. 2012-02-04 doi:10.1107/S1600536812002784 International Union of Crystallography In the title molecule, C24H32O10, one tert-butyl ester group is folded towards the central benzene ring while the other is directed away. The acetyl group is almost perpendicular to the benzene ring to which it is connected [C—C—O—C torsion angle = 90.4 (12)°]. The conformation about the ethene bond [1.313 (7) Å] is E. The atoms of the benzene ring and its attached ester group and part of the hydroxy tert-butyl ester side chain are disordered over two sets of sites in a 50:50 ratio. Linear supramolecular chains along the a axis mediated by hydroxy–carbonyl O—H...O hydrogen bonds feature in the crystal packing. The same H atom also partakes in an intramolecular O—H...O interaction. EN In the title molecule, C24H32O10, one tert-butyl ester group is folded towards the central benzene ring while the other is directed away. The acetyl group is almost perpendicular to the benzene ring to which it is connected [C—C—O—C torsion angle = 90.4 (12)°]. The conformation about the ethene bond [1.313 (7) Å] is E. The atoms of the benzene ring and its attached ester group and part of the hydroxy tert-butyl ester side chain are disordered over two sets of sites in a 50:50 ratio. Linear supramolecular chains along the a axis mediated by hydroxy–carbonyl O—H...O hydrogen bonds feature in the crystal packing. The same H atom also partakes in an intramolecular O—H...O interaction. text/html Di-tert-butyl (2R,3R)-2-{[(2E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]oxy}-3-hydroxybutanedioate text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o568 o569 http://scripts.iucr.org/cgi-bin/paper?bt5756 In the title compound, C18H16N2O2, the hydroxyethanimine group is essentially coplanar with the ring to which it is attached (C—C—N—O torsion angle = −176.9°). Molecules are linked into cyclic centrosymmetric R22(6) dimers via O—H...N hydrogen bonds. urn:issn:1600-5368 Suresh, G. Sabari, V. Srinivasan, J. Mannickam, B. Aravindhan, S. 2012-02-04 doi:10.1107/S160053681200270X International Union of Crystallography In the title compound, C18H16N2O2, the hydroxyethanimine group is essentially coplanar with the ring to which it is attached (C—C—N—O torsion angle = −176.9°). Molecules are linked into cyclic centrosymmetric R22(6) dimers via O—H...N hydrogen bonds. EN In the title compound, C18H16N2O2, the hydroxyethanimine group is essentially coplanar with the ring to which it is attached (C—C—N—O torsion angle = −176.9°). Molecules are linked into cyclic centrosymmetric R22(6) dimers via O—H...N hydrogen bonds. text/html (E)-2-({2-[(E)-(Hydroxyimino)methyl]phenoxy}methyl)-3-p-tolylacrylonitrile text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o570 o570 http://scripts.iucr.org/cgi-bin/paper?gk2453 In the title compound, C13H16N2O2, the planes of the benzimidazole ring system and the acetate O—C=O fragment make a dihedral angle of 84.5 (3)°. In the crystal, molecules are connected through C—H...N hydrogen bonds to form infinite chains in the [\overline{1}10] direction. urn:issn:1600-5368 Nl-Mohammed, N. Alias, Y. Abdullah, Z. Khaledi, H. 2012-02-04 doi:10.1107/S1600536812002814 International Union of Crystallography In the title compound, C13H16N2O2, the planes of the benzimidazole ring system and the acetate O—C=O fragment make a dihedral angle of 84.5 (3)°. In the crystal, molecules are connected through C—H...N hydrogen bonds to form infinite chains in the [\overline{1}10] direction. EN In the title compound, C13H16N2O2, the planes of the benzimidazole ring system and the acetate O—C=O fragment make a dihedral angle of 84.5 (3)°. In the crystal, molecules are connected through C—H...N hydrogen bonds to form infinite chains in the [\overline{1}10] direction. text/html tert-Butyl 2-(1H-benzimidazol-1-yl)acetate text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o571 o571 http://scripts.iucr.org/cgi-bin/paper?bt5801 The asymmetric unit of the title compound, C14H12N2O5S, contains two independent molecules. The dihedral angles between the aromatic rings are 82.03 (9) and 79.47 (8)° in the two independent molecules. In the crystal, the two molecules in the asymmetric unit are linked into dimers via pairs of N—H...O(S) hydrogen bonds to generate C(4) chains. urn:issn:1600-5368 Suchetan, P.A. Foro, S. Gowda, B.T. 2012-02-04 doi:10.1107/S1600536812003522 International Union of Crystallography The asymmetric unit of the title compound, C14H12N2O5S, contains two independent molecules. The dihedral angles between the aromatic rings are 82.03 (9) and 79.47 (8)° in the two independent molecules. In the crystal, the two molecules in the asymmetric unit are linked into dimers via pairs of N—H...O(S) hydrogen bonds to generate C(4) chains. EN The asymmetric unit of the title compound, C14H12N2O5S, contains two independent molecules. The dihedral angles between the aromatic rings are 82.03 (9) and 79.47 (8)° in the two independent molecules. In the crystal, the two molecules in the asymmetric unit are linked into dimers via pairs of N—H...O(S) hydrogen bonds to generate C(4) chains. text/html N-(4-Methylbenzoyl)-2-nitrobenzenesulfonamide text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o572 o572 http://scripts.iucr.org/cgi-bin/paper?hb6611 In the title molecular salt, C26H28N42+·2Br−, the central benzene ring makes dihedral angles of 76.75 (11) and 82.40 (10)° with the pendant benzimidazole rings. The corresponding angle between the benzimidazole rings is 57.03 (9)°. In the crystal, the cations and anions are linked via C—H...Br hydrogen bonds, forming sheets lying parallel to the bc plane. The crystal structure also features weak C—H...π interactions. urn:issn:1600-5368 Haque, R.A. Iqbal, M.A. Budagumpi, S. Hemamalini, M. Fun, H.-K. 2012-02-04 doi:10.1107/S1600536812002802 International Union of Crystallography In the title molecular salt, C26H28N42+·2Br−, the central benzene ring makes dihedral angles of 76.75 (11) and 82.40 (10)° with the pendant benzimidazole rings. The corresponding angle between the benzimidazole rings is 57.03 (9)°. In the crystal, the cations and anions are linked via C—H...Br hydrogen bonds, forming sheets lying parallel to the bc plane. The crystal structure also features weak C—H...π interactions. EN In the title molecular salt, C26H28N42+·2Br−, the central benzene ring makes dihedral angles of 76.75 (11) and 82.40 (10)° with the pendant benzimidazole rings. The corresponding angle between the benzimidazole rings is 57.03 (9)°. In the crystal, the cations and anions are linked via C—H...Br hydrogen bonds, forming sheets lying parallel to the bc plane. The crystal structure also features weak C—H...π interactions. text/html 3,3′-[1,2-Phenylenebis(methylene)]bis(1-ethylbenzimidazolium) dibromide text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o573 o573 http://scripts.iucr.org/cgi-bin/paper?xu5453 In title compound, C16H9ClO4, the coumarin ring system is approximately planar [maximum deviation = 0.056 (1) Å] and is oriented with respect to the benzene ring at an angle of 22.60 (7)°. Intermolecular C—H...O hydrogen bonding is present in the crystal. urn:issn:1600-5368 Guo, X.-Q. Yan, J. Gan, Y. Song, Q. Gou, X.-J. 2012-02-04 doi:10.1107/S1600536812003376 International Union of Crystallography In title compound, C16H9ClO4, the coumarin ring system is approximately planar [maximum deviation = 0.056 (1) Å] and is oriented with respect to the benzene ring at an angle of 22.60 (7)°. Intermolecular C—H...O hydrogen bonding is present in the crystal. EN In title compound, C16H9ClO4, the coumarin ring system is approximately planar [maximum deviation = 0.056 (1) Å] and is oriented with respect to the benzene ring at an angle of 22.60 (7)°. Intermolecular C—H...O hydrogen bonding is present in the crystal. text/html 4-Chlorophenyl 2-oxo-2H-chromene-3-carboxylate text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o574 o574 http://scripts.iucr.org/cgi-bin/paper?bt5803 Molecules of the title compound, C21H19NO, assume an approximate propellar shape, with the three aromatic rings being nearly perpendicularly aligned with respect to the plane formed by the C atoms that are connected to the methine C atom [dihedral angles: pyridyl 79.82 (4)°, phenyl 80.12 (3)° and phenyl 86.93 (3)°]. urn:issn:1600-5368 Naveed Umar, M. Shoaib, M. Ng, S.W. 2012-02-04 doi:10.1107/S1600536812003686 International Union of Crystallography Molecules of the title compound, C21H19NO, assume an approximate propellar shape, with the three aromatic rings being nearly perpendicularly aligned with respect to the plane formed by the C atoms that are connected to the methine C atom [dihedral angles: pyridyl 79.82 (4)°, phenyl 80.12 (3)° and phenyl 86.93 (3)°]. EN Molecules of the title compound, C21H19NO, assume an approximate propellar shape, with the three aromatic rings being nearly perpendicularly aligned with respect to the plane formed by the C atoms that are connected to the methine C atom [dihedral angles: pyridyl 79.82 (4)°, phenyl 80.12 (3)° and phenyl 86.93 (3)°]. text/html 2-Benzyl-3-phenyl-1-(pyridin-2-yl)propan-1-one text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o575 o575 http://scripts.iucr.org/cgi-bin/paper?bt5804 The title compound, C23H17F6NO, crystallizes with two molecules in the asymmetric unit. The molecules assume an approximate propellar shape, with the three aromatic rings being bent with respect to the plane formed by the C atoms that are connected to the methine C atom [dihedral angles: pyridyl 67.49 (3)°, phenyl 56.82 (4)° and phenyl 77.21 (6)° in one molecule, and corresponding angles of 71.60 (6), 53.68 (4) and 77.53 (6)° in the second molecule]. urn:issn:1600-5368 Naveed Umar, M. Shoaib, M. Ng, S.W. 2012-02-04 doi:10.1107/S1600536812003698 International Union of Crystallography The title compound, C23H17F6NO, crystallizes with two molecules in the asymmetric unit. The molecules assume an approximate propellar shape, with the three aromatic rings being bent with respect to the plane formed by the C atoms that are connected to the methine C atom [dihedral angles: pyridyl 67.49 (3)°, phenyl 56.82 (4)° and phenyl 77.21 (6)° in one molecule, and corresponding angles of 71.60 (6), 53.68 (4) and 77.53 (6)° in the second molecule]. EN The title compound, C23H17F6NO, crystallizes with two molecules in the asymmetric unit. The molecules assume an approximate propellar shape, with the three aromatic rings being bent with respect to the plane formed by the C atoms that are connected to the methine C atom [dihedral angles: pyridyl 67.49 (3)°, phenyl 56.82 (4)° and phenyl 77.21 (6)° in one molecule, and corresponding angles of 71.60 (6), 53.68 (4) and 77.53 (6)° in the second molecule]. text/html 1-(Pyridin-2-yl)-2-[2-(trifluoromethyl)benzyl]-3-[2-(trifluoromethyl)phenyl]propan-1-one text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o576 o576 http://scripts.iucr.org/cgi-bin/paper?hg5170 In the title salt, C14H16N+·Cl−, the complete cation and complete anion are generated by the application of mirror symmetry. The molecule is nonplanar, as seen in the dihedral angle between the terminal phenyl rings [70.92 (5)°]. In the crystal, N—H...Cl hydrogen bonds involving both azanium H atoms link the ions into a zigzag supramolecular chain along [100]. urn:issn:1600-5368 Selvakumaran, N. Karvembu, R. Ng, S.W. Tiekink, E.R.T. 2012-02-04 doi:10.1107/S1600536812003777 International Union of Crystallography In the title salt, C14H16N+·Cl−, the complete cation and complete anion are generated by the application of mirror symmetry. The molecule is nonplanar, as seen in the dihedral angle between the terminal phenyl rings [70.92 (5)°]. In the crystal, N—H...Cl hydrogen bonds involving both azanium H atoms link the ions into a zigzag supramolecular chain along [100]. EN In the title salt, C14H16N+·Cl−, the complete cation and complete anion are generated by the application of mirror symmetry. The molecule is nonplanar, as seen in the dihedral angle between the terminal phenyl rings [70.92 (5)°]. In the crystal, N—H...Cl hydrogen bonds involving both azanium H atoms link the ions into a zigzag supramolecular chain along [100]. text/html Dibenzylazanium chloride text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o577 o577 http://scripts.iucr.org/cgi-bin/paper?bh2411 In the crystal of the title compound, C14H10F3NO, intramolecular O—H...N and O—H...F hydrogen bonds generate S(6) and S(10) intramolecular hydrogen-bonded rings. The dihedral angle between the planes of the aromatic rings is 13.00 (14)°. urn:issn:1600-5368 Odabaşoğlu, H.Y. Büyükgüngör, O. Avinç, O.O. Odabaşoğlu, M. 2012-02-04 doi:10.1107/S1600536812003212 International Union of Crystallography In the crystal of the title compound, C14H10F3NO, intramolecular O—H...N and O—H...F hydrogen bonds generate S(6) and S(10) intramolecular hydrogen-bonded rings. The dihedral angle between the planes of the aromatic rings is 13.00 (14)°. EN In the crystal of the title compound, C14H10F3NO, intramolecular O—H...N and O—H...F hydrogen bonds generate S(6) and S(10) intramolecular hydrogen-bonded rings. The dihedral angle between the planes of the aromatic rings is 13.00 (14)°. text/html (E)-2-{[(2-(Trifluoromethyl)phenyl]iminomethyl}phenol text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o578 o578 http://scripts.iucr.org/cgi-bin/paper?is5043 The title compound, C10H8O6, a promising raw material to obtain colorless polyimides which are applied to microelectronic and optoelectronic devices, adopts a folded conformation in which the dihedral angle between the two anhydro rings is 55.15 (8)°. The central six-membered ring assumes a conformation intermediate between boat and twist-boat. In the crystal, molecules are linked by weak C—H...O interactions, forming a layer parallel to the bc plane. urn:issn:1600-5368 Uchida, A. Hasegawa, M. Takezawa, E. Yamaguchi, S. Ishikawa, A. Kagayama, T. 2012-02-04 doi:10.1107/S1600536812003571 International Union of Crystallography The title compound, C10H8O6, a promising raw material to obtain colorless polyimides which are applied to microelectronic and optoelectronic devices, adopts a folded conformation in which the dihedral angle between the two anhydro rings is 55.15 (8)°. The central six-membered ring assumes a conformation intermediate between boat and twist-boat. In the crystal, molecules are linked by weak C—H...O interactions, forming a layer parallel to the bc plane. EN The title compound, C10H8O6, a promising raw material to obtain colorless polyimides which are applied to microelectronic and optoelectronic devices, adopts a folded conformation in which the dihedral angle between the two anhydro rings is 55.15 (8)°. The central six-membered ring assumes a conformation intermediate between boat and twist-boat. In the crystal, molecules are linked by weak C—H...O interactions, forming a layer parallel to the bc plane. text/html (1R*,2S*,4S*,5R*)-Cyclohexane-1,2:4,5-tetracarboxylic dianhydride text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o579 o579 http://scripts.iucr.org/cgi-bin/paper?zq2152 The title compound, C15H16O, crystallizes with two independent molecules in the asymmetric unit. Due to the space-group symmetry, this results in the formation of a tetramer where the four molecules are connected by O—H...O hydrogen bonds. The molecules pack parallel to the c axis. Both molecules in the asymmetric unit are nonplanar and the dihedral angles between connected aromatic rings in each molecule are 7.96 (12) and 9.75 (13)°. This contrasts with the gas phase density functional theory (DFT) optimized conformation, where this dihedral angle is 39.33°. urn:issn:1600-5368 Modau, E. Liles, D.C. Rooyen, P.H. van 2012-02-04 doi:10.1107/S1600536812003716 International Union of Crystallography The title compound, C15H16O, crystallizes with two independent molecules in the asymmetric unit. Due to the space-group symmetry, this results in the formation of a tetramer where the four molecules are connected by O—H...O hydrogen bonds. The molecules pack parallel to the c axis. Both molecules in the asymmetric unit are nonplanar and the dihedral angles between connected aromatic rings in each molecule are 7.96 (12) and 9.75 (13)°. This contrasts with the gas phase density functional theory (DFT) optimized conformation, where this dihedral angle is 39.33°. EN The title compound, C15H16O, crystallizes with two independent molecules in the asymmetric unit. Due to the space-group symmetry, this results in the formation of a tetramer where the four molecules are connected by O—H...O hydrogen bonds. The molecules pack parallel to the c axis. Both molecules in the asymmetric unit are nonplanar and the dihedral angles between connected aromatic rings in each molecule are 7.96 (12) and 9.75 (13)°. This contrasts with the gas phase density functional theory (DFT) optimized conformation, where this dihedral angle is 39.33°. text/html 2-(Biphenyl-4-yl)propan-2-ol text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o580 o580 http://scripts.iucr.org/cgi-bin/paper?rz2701 In the title compound, C20H22N4O6S, the phenyl and benzene rings form a dihedral angle of 58.75 (5)°. Intramolecular N—H...O and N—H...N hydrogen bonds generate two S(6) and one S(7) ring motif, respectively. In the crystal, molecules are linked via N—H...O, N—H...N, C—H...S and C—H...O hydrogen bonds, forming two-dimensional networks parallel to the bc plane. urn:issn:1600-5368 Fun, H.-K. Hemamalini, M. Divya, K. Narayana, B. Sarojini, B.K. 2012-02-04 doi:10.1107/S1600536812002760 International Union of Crystallography In the title compound, C20H22N4O6S, the phenyl and benzene rings form a dihedral angle of 58.75 (5)°. Intramolecular N—H...O and N—H...N hydrogen bonds generate two S(6) and one S(7) ring motif, respectively. In the crystal, molecules are linked via N—H...O, N—H...N, C—H...S and C—H...O hydrogen bonds, forming two-dimensional networks parallel to the bc plane. EN In the title compound, C20H22N4O6S, the phenyl and benzene rings form a dihedral angle of 58.75 (5)°. Intramolecular N—H...O and N—H...N hydrogen bonds generate two S(6) and one S(7) ring motif, respectively. In the crystal, molecules are linked via N—H...O, N—H...N, C—H...S and C—H...O hydrogen bonds, forming two-dimensional networks parallel to the bc plane. text/html Methyl N-({[2-(2-methoxyacetamido)-4-(phenylsulfanyl)phenyl]amino}[(methoxycarbonyl)imino]methyl)carbamate text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o581 o582 http://scripts.iucr.org/cgi-bin/paper?xu5454 In the title compound, C11H11N3O4, the 3,5-dioxopiperazine ring adopts an envelope conformation, with the N atom connecting to the –CH2COOH group on the flap. In the crystal, molecules are linked by O—H...N hydrogen bonds to produce a linear chain running along the c axis. π–π stacking is observed between parallel pyridine rings of adjacent molecules, the centroid–centroid distance being 3.834 (2) Å. urn:issn:1600-5368 Mosslemin, M.H. 2012-02-04 doi:10.1107/S1600536812003455 International Union of Crystallography In the title compound, C11H11N3O4, the 3,5-dioxopiperazine ring adopts an envelope conformation, with the N atom connecting to the –CH2COOH group on the flap. In the crystal, molecules are linked by O—H...N hydrogen bonds to produce a linear chain running along the c axis. π–π stacking is observed between parallel pyridine rings of adjacent molecules, the centroid–centroid distance being 3.834 (2) Å. EN In the title compound, C11H11N3O4, the 3,5-dioxopiperazine ring adopts an envelope conformation, with the N atom connecting to the –CH2COOH group on the flap. In the crystal, molecules are linked by O—H...N hydrogen bonds to produce a linear chain running along the c axis. π–π stacking is observed between parallel pyridine rings of adjacent molecules, the centroid–centroid distance being 3.834 (2) Å. text/html 2-[3,5-Dioxo-4-(pyridin-3-yl)piperazin-1-yl]acetic acid text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o583 o583 http://scripts.iucr.org/cgi-bin/paper?kp2381 In the title compound, C16H13BrO2S, the 4-bromophenyl ring makes a dihedral angle of 87.87 (6)° with the mean plane of the benzofuran fragment. In the crystal, molecules are linked by a weak π–π interaction between the 4-bromophenyl rings [centroid-to-centroid distance = 3.907 (3) Å, interplanar distance = 3.528 (3) Å and slippage = 1.679 (3) Å]. urn:issn:1600-5368 Choi, H.D. Seo, P.J. Lee, U. 2012-02-04 doi:10.1107/S1600536812002656 International Union of Crystallography In the title compound, C16H13BrO2S, the 4-bromophenyl ring makes a dihedral angle of 87.87 (6)° with the mean plane of the benzofuran fragment. In the crystal, molecules are linked by a weak π–π interaction between the 4-bromophenyl rings [centroid-to-centroid distance = 3.907 (3) Å, interplanar distance = 3.528 (3) Å and slippage = 1.679 (3) Å]. EN In the title compound, C16H13BrO2S, the 4-bromophenyl ring makes a dihedral angle of 87.87 (6)° with the mean plane of the benzofuran fragment. In the crystal, molecules are linked by a weak π–π interaction between the 4-bromophenyl rings [centroid-to-centroid distance = 3.907 (3) Å, interplanar distance = 3.528 (3) Å and slippage = 1.679 (3) Å]. text/html 3-(4-Bromophenylsulfinyl)-2,5-dimethyl-1-benzofuran text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o584 o584 http://scripts.iucr.org/cgi-bin/paper?mw2046 In the title compound, C21H19F2NO2, the cyclohexa-1,3-diene ring is in a distorted envelope conformation. The dihedral angles between the mean planes of the diene moiety and the two fluorophenyl rings are 42.8 (2) and 75.0 (5)°. The two fluorophenyl rings are inclined to one another by 87.0 (3)°. In the crystal, intramolecular N—H...O hydrogen bonds and weak N—H...O and N—H...F intermolecular interactions are observed forming an infinite two-dimensional network along [011]. urn:issn:1600-5368 Jasinski, J.P. Golen, J.A. Samshuddin, S. Narayana, B. Yathirajan, H.S. 2012-02-04 doi:10.1107/S160053681200373X International Union of Crystallography In the title compound, C21H19F2NO2, the cyclohexa-1,3-diene ring is in a distorted envelope conformation. The dihedral angles between the mean planes of the diene moiety and the two fluorophenyl rings are 42.8 (2) and 75.0 (5)°. The two fluorophenyl rings are inclined to one another by 87.0 (3)°. In the crystal, intramolecular N—H...O hydrogen bonds and weak N—H...O and N—H...F intermolecular interactions are observed forming an infinite two-dimensional network along [011]. EN In the title compound, C21H19F2NO2, the cyclohexa-1,3-diene ring is in a distorted envelope conformation. The dihedral angles between the mean planes of the diene moiety and the two fluorophenyl rings are 42.8 (2) and 75.0 (5)°. The two fluorophenyl rings are inclined to one another by 87.0 (3)°. In the crystal, intramolecular N—H...O hydrogen bonds and weak N—H...O and N—H...F intermolecular interactions are observed forming an infinite two-dimensional network along [011]. text/html Ethyl 2-amino-4,6-bis(4-fluorophenyl)cyclohexa-1,3-diene-1-carboxylate text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o585 o585 http://scripts.iucr.org/cgi-bin/paper?hb6566 In the title compound, C7H11NO4, prepared via a Morita–Baylis–Hillman adduct, the five-membered ring bearing three O atoms approximates to a twisted conformation, whereas the other ring is close to an envelope, with a C atom in the flap position. The dihedral angle between their mean planes (all atoms) is 23.11 (9)°. The new stereocenters are created in a trans-diaxial configuration. In the crystal, O—H...O and O—H...(O,O) hydrogen bonds link the molecules, generating a three-dimensional network. A weak C—H...O interaction also occurs. urn:issn:1600-5368 Oliveira, F.L. Freire, K.R.L. Aparicio, R. Coelho, F. 2012-02-04 doi:10.1107/S1600536812002292 International Union of Crystallography In the title compound, C7H11NO4, prepared via a Morita–Baylis–Hillman adduct, the five-membered ring bearing three O atoms approximates to a twisted conformation, whereas the other ring is close to an envelope, with a C atom in the flap position. The dihedral angle between their mean planes (all atoms) is 23.11 (9)°. The new stereocenters are created in a trans-diaxial configuration. In the crystal, O—H...O and O—H...(O,O) hydrogen bonds link the molecules, generating a three-dimensional network. A weak C—H...O interaction also occurs. EN In the title compound, C7H11NO4, prepared via a Morita–Baylis–Hillman adduct, the five-membered ring bearing three O atoms approximates to a twisted conformation, whereas the other ring is close to an envelope, with a C atom in the flap position. The dihedral angle between their mean planes (all atoms) is 23.11 (9)°. The new stereocenters are created in a trans-diaxial configuration. In the crystal, O—H...O and O—H...(O,O) hydrogen bonds link the molecules, generating a three-dimensional network. A weak C—H...O interaction also occurs. text/html (1S,2R,6R,7aS)-1,2,6-Trihydroxyhexahydro-1H-pyrrolizin-3-one text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o586 o586 http://scripts.iucr.org/cgi-bin/paper?pv2494 In the title compound, C14H17NO3, the dihedral angles show that the H atoms at two stereocenters are in a trans-diaxial configuration. In the crystal, the molecules are linked by O—H...O hydrogen bonds. The absolute configuration of the molecule has been established on the basis of refinement of the Hooft and Flack parameters. urn:issn:1600-5368 Oliveira, F.L. Freire, K.R.L. Aparicio, R. Coelho, F. 2012-02-04 doi:10.1107/S1600536812002334 International Union of Crystallography In the title compound, C14H17NO3, the dihedral angles show that the H atoms at two stereocenters are in a trans-diaxial configuration. In the crystal, the molecules are linked by O—H...O hydrogen bonds. The absolute configuration of the molecule has been established on the basis of refinement of the Hooft and Flack parameters. EN In the title compound, C14H17NO3, the dihedral angles show that the H atoms at two stereocenters are in a trans-diaxial configuration. In the crystal, the molecules are linked by O—H...O hydrogen bonds. The absolute configuration of the molecule has been established on the basis of refinement of the Hooft and Flack parameters. text/html (1S,2S,6R,7aR)-2-Benzyl-1,6-dihydroxyhexahydropyrrolizin-3-one text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o587 o587 http://scripts.iucr.org/cgi-bin/paper?rz2678 A new polymorph of the title compound, C36H30OSi2·2C7H8, is reported, which is triclinic (P\overline{1}) instead of possessing the previously reported rhombohedral symmetry [Hönle et al. (1990). Acta Cryst. C46, 1982–1984]. Each of the –SiPh3 units are related by the inversion center. The Si—O—Si moiety is linear with the O atom sitting on an inversion center, and the O—Si—(toluene ring centroid) angle is 3.69 (15)°. Each toluene molecule is 5.622 (2) Å from the Si atom and has its closest contacts with the phenyl rings outside of the van der Waals radii. urn:issn:1600-5368 Purdy, A.P. Smoot, E. Butcher, R.J. Kerr, A. 2012-02-04 doi:10.1107/S160053681200356X International Union of Crystallography A new polymorph of the title compound, C36H30OSi2·2C7H8, is reported, which is triclinic (P\overline{1}) instead of possessing the previously reported rhombohedral symmetry [Hönle et al. (1990). Acta Cryst. C46, 1982–1984]. Each of the –SiPh3 units are related by the inversion center. The Si—O—Si moiety is linear with the O atom sitting on an inversion center, and the O—Si—(toluene ring centroid) angle is 3.69 (15)°. Each toluene molecule is 5.622 (2) Å from the Si atom and has its closest contacts with the phenyl rings outside of the van der Waals radii. EN A new polymorph of the title compound, C36H30OSi2·2C7H8, is reported, which is triclinic (P\overline{1}) instead of possessing the previously reported rhombohedral symmetry [Hönle et al. (1990). Acta Cryst. C46, 1982–1984]. Each of the –SiPh3 units are related by the inversion center. The Si—O—Si moiety is linear with the O atom sitting on an inversion center, and the O—Si—(toluene ring centroid) angle is 3.69 (15)°. Each toluene molecule is 5.622 (2) Å from the Si atom and has its closest contacts with the phenyl rings outside of the van der Waals radii. text/html Triclinic polymorph of bis(triphenylsilyl) oxide toluene disolvate text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o588 o588 http://scripts.iucr.org/cgi-bin/paper?ds2172 The title compound, C26H36N2O5, was synthesized from 9α-hydroxyparthenolide (9α-hydroxy-4,8-dimethyl-12-methylene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one), wich was isolated from the chloroform extract of the aerial parts of Anvillea radiata. The molecule is built up from fused five- and ten-membered rings with the methoxyphenylpiperazine group as a substituent. The ten-membered ring adopts an approximate chair–chair conformation, while the piperazine ring displays a chair conformation and the five-membered ring a flattened envelope conformation; the C(H)—C—C(H) atoms representing the flap lie out of the mean plane through the remaining four atoms by 0.343 (3) Å. The dihedral angle between the mean planes of the ten-membered ring and the lactone ring is 18.12 (14)°. An intramolecular O—H...N hydrogen bond occurs. The crystal structure features weak C—H...O interactions. urn:issn:1600-5368 Moumou, M. Benharref, A. Daran, J.-C. Mellouki, F. Berraho, M. 2012-02-04 doi:10.1107/S1600536812003662 International Union of Crystallography The title compound, C26H36N2O5, was synthesized from 9α-hydroxyparthenolide (9α-hydroxy-4,8-dimethyl-12-methylene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one), wich was isolated from the chloroform extract of the aerial parts of Anvillea radiata. The molecule is built up from fused five- and ten-membered rings with the methoxyphenylpiperazine group as a substituent. The ten-membered ring adopts an approximate chair–chair conformation, while the piperazine ring displays a chair conformation and the five-membered ring a flattened envelope conformation; the C(H)—C—C(H) atoms representing the flap lie out of the mean plane through the remaining four atoms by 0.343 (3) Å. The dihedral angle between the mean planes of the ten-membered ring and the lactone ring is 18.12 (14)°. An intramolecular O—H...N hydrogen bond occurs. The crystal structure features weak C—H...O interactions. EN The title compound, C26H36N2O5, was synthesized from 9α-hydroxyparthenolide (9α-hydroxy-4,8-dimethyl-12-methylene-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one), wich was isolated from the chloroform extract of the aerial parts of Anvillea radiata. The molecule is built up from fused five- and ten-membered rings with the methoxyphenylpiperazine group as a substituent. The ten-membered ring adopts an approximate chair–chair conformation, while the piperazine ring displays a chair conformation and the five-membered ring a flattened envelope conformation; the C(H)—C—C(H) atoms representing the flap lie out of the mean plane through the remaining four atoms by 0.343 (3) Å. The dihedral angle between the mean planes of the ten-membered ring and the lactone ring is 18.12 (14)°. An intramolecular O—H...N hydrogen bond occurs. The crystal structure features weak C—H...O interactions. text/html 9α-Hydroxy-12-{[4-(4-methoxyphenyl)piperazin-1-yl]methyl}-4,8-dimethyl-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o589 o590 http://scripts.iucr.org/cgi-bin/paper?rz2702 The crystal structure of nilutamide [systematic name: 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione], C12H10F3N3O4, was determined at 150 K. The dihedral angle between the mean planes through the imidazoline [maximum deviation = 0.0396 (14) Å] and benzene rings is 51.49 (5)°. The molecule exhibits intermolecular hydrogen bonding via N—H...O interactions, resulting in the formation of chains parallel to the c axis. urn:issn:1600-5368 Trasi, N.S. Fanwick, P.E. Taylor, L.S. 2012-02-04 doi:10.1107/S1600536812003728 International Union of Crystallography The crystal structure of nilutamide [systematic name: 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione], C12H10F3N3O4, was determined at 150 K. The dihedral angle between the mean planes through the imidazoline [maximum deviation = 0.0396 (14) Å] and benzene rings is 51.49 (5)°. The molecule exhibits intermolecular hydrogen bonding via N—H...O interactions, resulting in the formation of chains parallel to the c axis. EN The crystal structure of nilutamide [systematic name: 5,5-dimethyl-3-[4-nitro-3-(trifluoromethyl)phenyl]imidazolidine-2,4-dione], C12H10F3N3O4, was determined at 150 K. The dihedral angle between the mean planes through the imidazoline [maximum deviation = 0.0396 (14) Å] and benzene rings is 51.49 (5)°. The molecule exhibits intermolecular hydrogen bonding via N—H...O interactions, resulting in the formation of chains parallel to the c axis. text/html Nilutamide text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o591 o591 http://scripts.iucr.org/cgi-bin/paper?fy2042 In the title compound, C11H15N3O3S, the C—S—N(H)—N linkage is nonplanar, the torsion angle being 75.70 (12)°. The compound has two almost planar fragments linked to the S atom: the hydrazone-derivative fragment [(HONC4H6)N—N(H)–] and the tolyl fragment (C7H7–) have maximum deviations from the mean plane through the non-H atoms of 0.0260 (10) and 0.0148 (14) Å, respectively. The two planar fragments make an interplanar angle of 79.47 (5)°. In the crystal, molecules are connected through inversion centers via pairs of N—H...O and O—H...N hydrogen bonds. urn:issn:1600-5368 Bulhosa, M.C.S. Gervini, V.C. Bresolin, L. Locatelli, A. Oliveira, A.B. de 2012-02-04 doi:10.1107/S1600536812003339 International Union of Crystallography In the title compound, C11H15N3O3S, the C—S—N(H)—N linkage is nonplanar, the torsion angle being 75.70 (12)°. The compound has two almost planar fragments linked to the S atom: the hydrazone-derivative fragment [(HONC4H6)N—N(H)–] and the tolyl fragment (C7H7–) have maximum deviations from the mean plane through the non-H atoms of 0.0260 (10) and 0.0148 (14) Å, respectively. The two planar fragments make an interplanar angle of 79.47 (5)°. In the crystal, molecules are connected through inversion centers via pairs of N—H...O and O—H...N hydrogen bonds. EN In the title compound, C11H15N3O3S, the C—S—N(H)—N linkage is nonplanar, the torsion angle being 75.70 (12)°. The compound has two almost planar fragments linked to the S atom: the hydrazone-derivative fragment [(HONC4H6)N—N(H)–] and the tolyl fragment (C7H7–) have maximum deviations from the mean plane through the non-H atoms of 0.0260 (10) and 0.0148 (14) Å, respectively. The two planar fragments make an interplanar angle of 79.47 (5)°. In the crystal, molecules are connected through inversion centers via pairs of N—H...O and O—H...N hydrogen bonds. text/html N′-[3-(Hydroxyimino)butan-2-ylidene]-4-methylbenzene-1-sulfonohydrazide text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o592 o592 http://scripts.iucr.org/cgi-bin/paper?lh5383 The title compound, C7H13NO3, adopts an approximately planar conformation. The torsion angles in the aliphatic chain between the carbonyl group C atoms range from 172.97 (14) to 179.38 (14)° and the r.m.s. deviation of all non-H atoms is 0.059 Å. The crystal packing is dominated by two strong N—H...O hydrogen bonds involving the amide groups and forming R22(8) rings and C(4) chains. Overall, a two-dimensional network parallel to (100) is formed. A weak intermolecular C—H...O interaction is also present. urn:issn:1600-5368 Gruber, T. Schofield, C.J. Thompson, A.L. 2012-02-04 doi:10.1107/S1600536812003303 International Union of Crystallography The title compound, C7H13NO3, adopts an approximately planar conformation. The torsion angles in the aliphatic chain between the carbonyl group C atoms range from 172.97 (14) to 179.38 (14)° and the r.m.s. deviation of all non-H atoms is 0.059 Å. The crystal packing is dominated by two strong N—H...O hydrogen bonds involving the amide groups and forming R22(8) rings and C(4) chains. Overall, a two-dimensional network parallel to (100) is formed. A weak intermolecular C—H...O interaction is also present. EN The title compound, C7H13NO3, adopts an approximately planar conformation. The torsion angles in the aliphatic chain between the carbonyl group C atoms range from 172.97 (14) to 179.38 (14)° and the r.m.s. deviation of all non-H atoms is 0.059 Å. The crystal packing is dominated by two strong N—H...O hydrogen bonds involving the amide groups and forming R22(8) rings and C(4) chains. Overall, a two-dimensional network parallel to (100) is formed. A weak intermolecular C—H...O interaction is also present. text/html Methyl 6-amino-6-oxohexanoate text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o593 o594 http://scripts.iucr.org/cgi-bin/paper?lh5384 In the title compound, C4H10NO2+·Cl−, the central ethylene bond of the cation adopts a gauche conformation. The three H atoms of the –NH3+ group are engaged in strong and highly directional intermolecular N—H...Cl hydrogen bonds, which result in a tape-like arrangement along [010] of the respective ion pairs. In addition, weak intermolecular C—H...Cl and C—H...O interactions are present. urn:issn:1600-5368 Gruber, T. Schofield, C.J. Thompson, A.L. 2012-02-04 doi:10.1107/S1600536812003297 International Union of Crystallography In the title compound, C4H10NO2+·Cl−, the central ethylene bond of the cation adopts a gauche conformation. The three H atoms of the –NH3+ group are engaged in strong and highly directional intermolecular N—H...Cl hydrogen bonds, which result in a tape-like arrangement along [010] of the respective ion pairs. In addition, weak intermolecular C—H...Cl and C—H...O interactions are present. EN In the title compound, C4H10NO2+·Cl−, the central ethylene bond of the cation adopts a gauche conformation. The three H atoms of the –NH3+ group are engaged in strong and highly directional intermolecular N—H...Cl hydrogen bonds, which result in a tape-like arrangement along [010] of the respective ion pairs. In addition, weak intermolecular C—H...Cl and C—H...O interactions are present. text/html 3-Methoxy-3-oxopropanaminium chloride text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o595 o595 http://scripts.iucr.org/cgi-bin/paper?bt5765 In the title compound, C17H14N2O2, the hydroxyethanimine group adopts an antiperiplanar conformation. In the crystal, molecules are linked by O—H...N hydrogen bonds, forming zigzag chains running along the c axis. urn:issn:1600-5368 Govindan, S. Vijayakumar, S. Jayakumar, S. Mannickam, B. Sanmargam, A. 2012-02-04 doi:10.1107/S1600536812003923 International Union of Crystallography In the title compound, C17H14N2O2, the hydroxyethanimine group adopts an antiperiplanar conformation. In the crystal, molecules are linked by O—H...N hydrogen bonds, forming zigzag chains running along the c axis. EN In the title compound, C17H14N2O2, the hydroxyethanimine group adopts an antiperiplanar conformation. In the crystal, molecules are linked by O—H...N hydrogen bonds, forming zigzag chains running along the c axis. text/html (E)-2-({2-[(E)-(Hydroxyimino)methyl]phenoxy}methyl)-3-phenylacrylonitrile text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o596 o596 http://scripts.iucr.org/cgi-bin/paper?ds2171 The asymmetric unit of the title compound, C10H8N2·2C8H8O3, contains two 2-methoxybenzoic acid molecules and one 4,4′-bipyridine molecule. The 4,4′-bipyridine molecule is disordered over two positions in a 1:1 ratio. In the crystal, the 2-methoxybenzoic acid and 4,4′-bipyridine molecules are connected by intermolecular O—H...N hydrogen bonds. The dihedral angle between the carboxy group and its attached ring is 26.823 (2)°. urn:issn:1600-5368 Qian, X.-Y. Liu, F.-Z. 2012-02-04 doi:10.1107/S1600536812003194 International Union of Crystallography The asymmetric unit of the title compound, C10H8N2·2C8H8O3, contains two 2-methoxybenzoic acid molecules and one 4,4′-bipyridine molecule. The 4,4′-bipyridine molecule is disordered over two positions in a 1:1 ratio. In the crystal, the 2-methoxybenzoic acid and 4,4′-bipyridine molecules are connected by intermolecular O—H...N hydrogen bonds. The dihedral angle between the carboxy group and its attached ring is 26.823 (2)°. EN The asymmetric unit of the title compound, C10H8N2·2C8H8O3, contains two 2-methoxybenzoic acid molecules and one 4,4′-bipyridine molecule. The 4,4′-bipyridine molecule is disordered over two positions in a 1:1 ratio. In the crystal, the 2-methoxybenzoic acid and 4,4′-bipyridine molecules are connected by intermolecular O—H...N hydrogen bonds. The dihedral angle between the carboxy group and its attached ring is 26.823 (2)°. text/html 4,4′-Bipyridine–2-methoxybenzoic acid (1/2) text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o597 o597 http://scripts.iucr.org/cgi-bin/paper?lh5409 In the title molecule, C32H28Cl2N6O2, the amide-substituted N atoms of the tetrazine ring deviate from the approximate plane of the four other atoms in the ring by 0.468 (3) and 0.484 (3) Å, forming a boat conformation. The dihedral angle between the two phenyl rings is 67.0 (1)° and that between the two chloro-substituted benzene rings is 73.8 (1)°. Two intramolecular N—H...N hydrogen bonds are observed. urn:issn:1600-5368 Sun, N.-B. Ni, J.-B. Rao, G.-W. 2012-02-04 doi:10.1107/S1600536812003765 International Union of Crystallography In the title molecule, C32H28Cl2N6O2, the amide-substituted N atoms of the tetrazine ring deviate from the approximate plane of the four other atoms in the ring by 0.468 (3) and 0.484 (3) Å, forming a boat conformation. The dihedral angle between the two phenyl rings is 67.0 (1)° and that between the two chloro-substituted benzene rings is 73.8 (1)°. Two intramolecular N—H...N hydrogen bonds are observed. EN In the title molecule, C32H28Cl2N6O2, the amide-substituted N atoms of the tetrazine ring deviate from the approximate plane of the four other atoms in the ring by 0.468 (3) and 0.484 (3) Å, forming a boat conformation. The dihedral angle between the two phenyl rings is 67.0 (1)° and that between the two chloro-substituted benzene rings is 73.8 (1)°. Two intramolecular N—H...N hydrogen bonds are observed. text/html 3,6-Bis(4-chlorophenyl)-N1,N4-bis(1-phenylethyl)-1,2,4,5-tetrazine-1,4-dicarboxamide text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o598 o599 http://scripts.iucr.org/cgi-bin/paper?tk5053 In the title salt {systematic name: [2-hydroxy-3-(3-methoxyphenyl)cyclohexylmethyl]dimethylazanium 2,4,6-trinitrophenolate}, C16H26NO2+·C6H2N3O7−, the cation is protonated at the N atom. The cyclohexane ring adopts a chair conformation with the hydroxy substituent in an axial position. In the crystal, O—H...O and N—H...O hydrogen bonds link the cations and anions into supramolecular chains along [100]. urn:issn:1600-5368 Siddaraju, B.P. Dutkiewicz, G. Yathirajan, H.S. Kubicki, M. 2012-02-04 doi:10.1107/S1600536812004138 International Union of Crystallography In the title salt {systematic name: [2-hydroxy-3-(3-methoxyphenyl)cyclohexylmethyl]dimethylazanium 2,4,6-trinitrophenolate}, C16H26NO2+·C6H2N3O7−, the cation is protonated at the N atom. The cyclohexane ring adopts a chair conformation with the hydroxy substituent in an axial position. In the crystal, O—H...O and N—H...O hydrogen bonds link the cations and anions into supramolecular chains along [100]. EN In the title salt {systematic name: [2-hydroxy-3-(3-methoxyphenyl)cyclohexylmethyl]dimethylazanium 2,4,6-trinitrophenolate}, C16H26NO2+·C6H2N3O7−, the cation is protonated at the N atom. The cyclohexane ring adopts a chair conformation with the hydroxy substituent in an axial position. In the crystal, O—H...O and N—H...O hydrogen bonds link the cations and anions into supramolecular chains along [100]. text/html Tramadolium picrate text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o600 o600 http://scripts.iucr.org/cgi-bin/paper?hg5172 In the title compound, C20H12N2O2, the phenyl and benzene rings are mutually perpendicular, with the dihedral angle between the phenyl rings being 87.92 (16)° and those formed between the phenyl rings and the benzene rings being 73.68 (15) and 84.65 (15)°. Helical supramolecular chains along [010], mediated by C—H...N interactions, are found in the crystal structure. urn:issn:1600-5368 Foo, C.C. Tan, A.L. Wimmer, F.L. Mirza, A.H. Young, D.J. Ng, S.W. Tiekink, E.R.T. 2012-02-04 doi:10.1107/S1600536812004060 International Union of Crystallography In the title compound, C20H12N2O2, the phenyl and benzene rings are mutually perpendicular, with the dihedral angle between the phenyl rings being 87.92 (16)° and those formed between the phenyl rings and the benzene rings being 73.68 (15) and 84.65 (15)°. Helical supramolecular chains along [010], mediated by C—H...N interactions, are found in the crystal structure. EN In the title compound, C20H12N2O2, the phenyl and benzene rings are mutually perpendicular, with the dihedral angle between the phenyl rings being 87.92 (16)° and those formed between the phenyl rings and the benzene rings being 73.68 (15) and 84.65 (15)°. Helical supramolecular chains along [010], mediated by C—H...N interactions, are found in the crystal structure. text/html 4,5-Diphenoxybenzene-1,2-dicarbonitrile text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o601 o601 http://scripts.iucr.org/cgi-bin/paper?su2372 The title hydrazone compound, C15H13N3O3·CH3OH, crystallized as a methanol solvate. The hydrazone molecule has an E configuration about the C=N bond and is almost planar, with a dihedral angle between the benzene rings of 5.3 (3)°. In the crystal, the hydrazone molecules are linked via the methanol solvent molecule through N—H...O and O—H...O hydrogen bonds, so forming chains propagating along the a-axis direction. urn:issn:1600-5368 Tang, C.-B. 2012-02-04 doi:10.1107/S1600536812003868 International Union of Crystallography The title hydrazone compound, C15H13N3O3·CH3OH, crystallized as a methanol solvate. The hydrazone molecule has an E configuration about the C=N bond and is almost planar, with a dihedral angle between the benzene rings of 5.3 (3)°. In the crystal, the hydrazone molecules are linked via the methanol solvent molecule through N—H...O and O—H...O hydrogen bonds, so forming chains propagating along the a-axis direction. EN The title hydrazone compound, C15H13N3O3·CH3OH, crystallized as a methanol solvate. The hydrazone molecule has an E configuration about the C=N bond and is almost planar, with a dihedral angle between the benzene rings of 5.3 (3)°. In the crystal, the hydrazone molecules are linked via the methanol solvent molecule through N—H...O and O—H...O hydrogen bonds, so forming chains propagating along the a-axis direction. text/html (E)-3-Methyl-N′-(4-nitrobenzylidene)benzohydrazide methanol monosolvate text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o602 o602 http://scripts.iucr.org/cgi-bin/paper?su2373 In the title compound, C15H12I2N2O2, the dihedral angle between the benzene rings is 26.5 (3)° and the molecule has an E configuration about the C=N bond. An intramolecular O—H...N hydrogen bond is observed in the molecule. In the crystal, molecules are linked by N—H...O hydrogen bonds, forming chains along the c axis. urn:issn:1600-5368 Tang, C.-B. 2012-02-04 doi:10.1107/S160053681200387X International Union of Crystallography In the title compound, C15H12I2N2O2, the dihedral angle between the benzene rings is 26.5 (3)° and the molecule has an E configuration about the C=N bond. An intramolecular O—H...N hydrogen bond is observed in the molecule. In the crystal, molecules are linked by N—H...O hydrogen bonds, forming chains along the c axis. EN In the title compound, C15H12I2N2O2, the dihedral angle between the benzene rings is 26.5 (3)° and the molecule has an E configuration about the C=N bond. An intramolecular O—H...N hydrogen bond is observed in the molecule. In the crystal, molecules are linked by N—H...O hydrogen bonds, forming chains along the c axis. text/html (E)-N′-(2-Hydroxy-3,5-diiodobenzylidene)-3-methylbenzohydrazide text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o603 o603 http://scripts.iucr.org/cgi-bin/paper?hb6615 In the title compound, C28H28Br2N2O2, the C=C double bond has an E configuration and the piperazine ring has a chair conformation, with the N—C bonds in equatorial orientations. The dihedral angle between the bromobenzene rings is 83.1 (4)°. In the crystal, molecules are linked by C—H...O and C—H...Br hydrogen bonds. urn:issn:1600-5368 Zhong, Y. Zhang, X.P. Wu, B. 2012-02-04 doi:10.1107/S1600536812003819 International Union of Crystallography In the title compound, C28H28Br2N2O2, the C=C double bond has an E configuration and the piperazine ring has a chair conformation, with the N—C bonds in equatorial orientations. The dihedral angle between the bromobenzene rings is 83.1 (4)°. In the crystal, molecules are linked by C—H...O and C—H...Br hydrogen bonds. EN In the title compound, C28H28Br2N2O2, the C=C double bond has an E configuration and the piperazine ring has a chair conformation, with the N—C bonds in equatorial orientations. The dihedral angle between the bromobenzene rings is 83.1 (4)°. In the crystal, molecules are linked by C—H...O and C—H...Br hydrogen bonds. text/html (E)-1-{4-[Bis(4-bromophenyl)methyl]piperazin-1-yl}-3-(4-ethoxyphenyl)prop-2-en-1-one text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o604 o604 http://scripts.iucr.org/cgi-bin/paper?hb6616 In the title compound, C27H26Br2N2O, the piperazine ring adopts a chair conformation with the N—C bonds in equatorial orientations. The C=C double bond has an E configuration. The dihedral angle between the bromobenzene rings is 83.0 (4)°. In the crystal, inversion dimers linked through pairs of C—H...O hydrogen bonds generate R22(10) loops. urn:issn:1600-5368 Zhong, Y. Zhang, X.P. Wu, B. 2012-02-04 doi:10.1107/S1600536812003820 International Union of Crystallography In the title compound, C27H26Br2N2O, the piperazine ring adopts a chair conformation with the N—C bonds in equatorial orientations. The C=C double bond has an E configuration. The dihedral angle between the bromobenzene rings is 83.0 (4)°. In the crystal, inversion dimers linked through pairs of C—H...O hydrogen bonds generate R22(10) loops. EN In the title compound, C27H26Br2N2O, the piperazine ring adopts a chair conformation with the N—C bonds in equatorial orientations. The C=C double bond has an E configuration. The dihedral angle between the bromobenzene rings is 83.0 (4)°. In the crystal, inversion dimers linked through pairs of C—H...O hydrogen bonds generate R22(10) loops. text/html (E)-1-{4-[Bis(4-bromophenyl)methyl]piperazin-1-yl}-3-(4-methylphenyl)prop-2-en-1-one text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o605 o605 http://scripts.iucr.org/cgi-bin/paper?xu5460 In the title compound, C16H17NO5, the dihydropyridine ring adopts a sofa conformation. In the crystal, intermolecular N—H...O hydrogen bonds link the molecules into chains running along the b axis. urn:issn:1600-5368 Gültekin, Z. Bolte, M. Hökelek, T. 2012-02-04 doi:10.1107/S1600536812003650 International Union of Crystallography In the title compound, C16H17NO5, the dihydropyridine ring adopts a sofa conformation. In the crystal, intermolecular N—H...O hydrogen bonds link the molecules into chains running along the b axis. EN In the title compound, C16H17NO5, the dihydropyridine ring adopts a sofa conformation. In the crystal, intermolecular N—H...O hydrogen bonds link the molecules into chains running along the b axis. text/html Dimethyl 6-acetyl-2-methyl-1,2-dihydroquinoline-2,4-dicarboxylate text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o606 o606 http://scripts.iucr.org/cgi-bin/paper?lr2046 The title compound, C34H34N2, adopts a Z,E configuration with respect to the N=C—C=N backbone, with an N—C—C—N torsion angle of 41.1 (4)° The dihedral angle between the benzene rings in the 9,10-dihydrophenanthrene moiety is 18.0 (1)°. urn:issn:1600-5368 Li, D. Yu, H. Yu, T. Liang, H. Liu, T. 2012-02-04 doi:10.1107/S1600536812003790 International Union of Crystallography The title compound, C34H34N2, adopts a Z,E configuration with respect to the N=C—C=N backbone, with an N—C—C—N torsion angle of 41.1 (4)° The dihedral angle between the benzene rings in the 9,10-dihydrophenanthrene moiety is 18.0 (1)°. EN The title compound, C34H34N2, adopts a Z,E configuration with respect to the N=C—C=N backbone, with an N—C—C—N torsion angle of 41.1 (4)° The dihedral angle between the benzene rings in the 9,10-dihydrophenanthrene moiety is 18.0 (1)°. text/html (Z)-N-{(E)-10-[(2,6-Diisopropylphenyl)imino]-9,10-dihydrophenanthren-9-ylidene}-2,6-dimethylaniline text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o607 o607 http://scripts.iucr.org/cgi-bin/paper?bt5745 In the title compound, C18H17NO4, the hydroxyethanimine group is essentially coplanar with the ring to which it is attached [C—C—N—O torsion angle = 179.94 (14)°]. The molecules are linked into cyclic centrosymmetric R22(6) dimers via O—H...N hydrogen bonds and the crystal packing is further stabilized by C—H...O interactions. urn:issn:1600-5368 Suresh, G. Sabari, V. Srinivasan, J. Mannickam, B. Aravindhan, S. 2012-02-04 doi:10.1107/S1600536812002711 International Union of Crystallography In the title compound, C18H17NO4, the hydroxyethanimine group is essentially coplanar with the ring to which it is attached [C—C—N—O torsion angle = 179.94 (14)°]. The molecules are linked into cyclic centrosymmetric R22(6) dimers via O—H...N hydrogen bonds and the crystal packing is further stabilized by C—H...O interactions. EN In the title compound, C18H17NO4, the hydroxyethanimine group is essentially coplanar with the ring to which it is attached [C—C—N—O torsion angle = 179.94 (14)°]. The molecules are linked into cyclic centrosymmetric R22(6) dimers via O—H...N hydrogen bonds and the crystal packing is further stabilized by C—H...O interactions. text/html Methyl (E)-2-({2-[(E)-(hydroxyimino)methyl]phenoxy}methyl)-3-phenylacrylate text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o608 o608 http://scripts.iucr.org/cgi-bin/paper?is5057 In the title compound, C15H15N5O4, a nitroformazan derivative, the formazan unit is essentially planar with an r.m.s. deviation of 0.0204 (6) Å and adopts a closed syn,s-cis configuration with an intramolecular N—H...N hydrogen bond. The formazan plane makes dihedral angles of 4.32 (5) and 24.35 (5)° with the benzene rings. The dihedral angle between the formazan plane and the nitro group is 12.58 (8)°. In the crystal, C—H...O interactions connect the molecules into an inversion dimer. urn:issn:1600-5368 Eschwege, K.G. von Muller, F. Hill, T.N. 2012-02-04 doi:10.1107/S1600536812004175 International Union of Crystallography In the title compound, C15H15N5O4, a nitroformazan derivative, the formazan unit is essentially planar with an r.m.s. deviation of 0.0204 (6) Å and adopts a closed syn,s-cis configuration with an intramolecular N—H...N hydrogen bond. The formazan plane makes dihedral angles of 4.32 (5) and 24.35 (5)° with the benzene rings. The dihedral angle between the formazan plane and the nitro group is 12.58 (8)°. In the crystal, C—H...O interactions connect the molecules into an inversion dimer. EN In the title compound, C15H15N5O4, a nitroformazan derivative, the formazan unit is essentially planar with an r.m.s. deviation of 0.0204 (6) Å and adopts a closed syn,s-cis configuration with an intramolecular N—H...N hydrogen bond. The formazan plane makes dihedral angles of 4.32 (5) and 24.35 (5)° with the benzene rings. The dihedral angle between the formazan plane and the nitro group is 12.58 (8)°. In the crystal, C—H...O interactions connect the molecules into an inversion dimer. text/html 1-(2-Methoxyphenyl)-2-{[2-(2-methoxyphenyl)hydrazinylidene](nitro)methyl}diazene text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o609 o609 http://scripts.iucr.org/cgi-bin/paper?ds2173 The title compound {systematic name: (6aR,9S)-N-[(2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide}, C33H35N5O5, was formed by an epimerization reaction of ergotamine. The non-aromatic ring (ring C of the ergoline skeleton) directly fused to the aromatic rings is nearly planar [maximum deviation = 0.317 (4) Å] and shows an envelope conformation, whereas ring D, involved in an intramolecular N—H...N hydrogen bond exhibits a slightly distorted chair conformation. The structure displays chains running approximately parallel to the diagonal of bc plane that are formed through N—H...O hydrogen bonds. urn:issn:1600-5368 Merkel, S. Köppen, R. Koch, M. Emmerling, F. Nehls, I. 2012-02-04 doi:10.1107/S1600536812003674 International Union of Crystallography The title compound {systematic name: (6aR,9S)-N-[(2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide}, C33H35N5O5, was formed by an epimerization reaction of ergotamine. The non-aromatic ring (ring C of the ergoline skeleton) directly fused to the aromatic rings is nearly planar [maximum deviation = 0.317 (4) Å] and shows an envelope conformation, whereas ring D, involved in an intramolecular N—H...N hydrogen bond exhibits a slightly distorted chair conformation. The structure displays chains running approximately parallel to the diagonal of bc plane that are formed through N—H...O hydrogen bonds. EN The title compound {systematic name: (6aR,9S)-N-[(2R,5S,10aS,10bS)-5-benzyl-10b-hydroxy-2-methyl-3,6-dioxooctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazin-2-yl]-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide}, C33H35N5O5, was formed by an epimerization reaction of ergotamine. The non-aromatic ring (ring C of the ergoline skeleton) directly fused to the aromatic rings is nearly planar [maximum deviation = 0.317 (4) Å] and shows an envelope conformation, whereas ring D, involved in an intramolecular N—H...N hydrogen bond exhibits a slightly distorted chair conformation. The structure displays chains running approximately parallel to the diagonal of bc plane that are formed through N—H...O hydrogen bonds. text/html Ergotaminine text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o610 o611 http://scripts.iucr.org/cgi-bin/paper?is5063 In the title molecule, C12H12N4S, the thiophene ring is disordered over two orientations with a refined site-occupancy ratio of 0.777 (4):0.223 (4). The pyrazolopyridine ring system is essentially planar with an r.m.s. deviation of 0.0069 (3) Å and makes dihedral angles of 82.8 (2) and 72.6 (5)°, respectively, with the major and minor components of the thiophene ring. In the crystal, molecules are linked into a chain along the a axis by a pair of N—H...N(pyrazole) hydrogen bonds and a pair of N—H...N(pyridine) hydrogen bonds, both having a centrosymmetric R22(8) graph-set motif. A C—H...π interaction is also present. urn:issn:1600-5368 Abdel-Aziz, H.A. Al-Rashood, K.A. Ghabbour, H.A. Chantrapromma, S. Fun, H.-K. 2012-02-04 doi:10.1107/S1600536812004126 International Union of Crystallography In the title molecule, C12H12N4S, the thiophene ring is disordered over two orientations with a refined site-occupancy ratio of 0.777 (4):0.223 (4). The pyrazolopyridine ring system is essentially planar with an r.m.s. deviation of 0.0069 (3) Å and makes dihedral angles of 82.8 (2) and 72.6 (5)°, respectively, with the major and minor components of the thiophene ring. In the crystal, molecules are linked into a chain along the a axis by a pair of N—H...N(pyrazole) hydrogen bonds and a pair of N—H...N(pyridine) hydrogen bonds, both having a centrosymmetric R22(8) graph-set motif. A C—H...π interaction is also present. EN In the title molecule, C12H12N4S, the thiophene ring is disordered over two orientations with a refined site-occupancy ratio of 0.777 (4):0.223 (4). The pyrazolopyridine ring system is essentially planar with an r.m.s. deviation of 0.0069 (3) Å and makes dihedral angles of 82.8 (2) and 72.6 (5)°, respectively, with the major and minor components of the thiophene ring. In the crystal, molecules are linked into a chain along the a axis by a pair of N—H...N(pyrazole) hydrogen bonds and a pair of N—H...N(pyridine) hydrogen bonds, both having a centrosymmetric R22(8) graph-set motif. A C—H...π interaction is also present. text/html 5,6-Dimethyl-4-(thiophen-2-yl)-1H-pyrazolo[3,4-b]pyridin-3-amine text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o612 o613 http://scripts.iucr.org/cgi-bin/paper?xu5462 In the title compound, C27H20O2, the phenyl ring is oriented with respect to the naphthalene ring systems at 57.87 (6) and 85.12 (6)°. The two naphthalene ring systems make a dihedral angle of 70.10 (4)°. In the molecule, the hydroxy groups are involved in a strong intramolecular O—H...O hydrogen bond. In the crystal, inversion dimers linked by pairs of O—H...O hydrogen bonds occur. A weak C—H...π interaction is also observed in the crystal. urn:issn:1600-5368 Zheng, W.-N. 2012-02-04 doi:10.1107/S1600536812004163 International Union of Crystallography In the title compound, C27H20O2, the phenyl ring is oriented with respect to the naphthalene ring systems at 57.87 (6) and 85.12 (6)°. The two naphthalene ring systems make a dihedral angle of 70.10 (4)°. In the molecule, the hydroxy groups are involved in a strong intramolecular O—H...O hydrogen bond. In the crystal, inversion dimers linked by pairs of O—H...O hydrogen bonds occur. A weak C—H...π interaction is also observed in the crystal. EN In the title compound, C27H20O2, the phenyl ring is oriented with respect to the naphthalene ring systems at 57.87 (6) and 85.12 (6)°. The two naphthalene ring systems make a dihedral angle of 70.10 (4)°. In the molecule, the hydroxy groups are involved in a strong intramolecular O—H...O hydrogen bond. In the crystal, inversion dimers linked by pairs of O—H...O hydrogen bonds occur. A weak C—H...π interaction is also observed in the crystal. text/html 1,1′-(Phenylmethylene)dinaphthalen-2-ol text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o614 o614 http://scripts.iucr.org/cgi-bin/paper?bx2398 In the title compound, C8H8N2O, the N—CH2 and CH2—O bond lengths can be correlated to the manifestation of an anomeric effect in the N—CH2—O moiety. In the crystal, intermolecular O—H...N hydrogen bonds link the molecules into zigzag chains, with graph-set motif C(6), parallel to [001]. These chains are further linked into sheets by weak nonclassical C—H...O hydrogen bonds. urn:issn:1600-5368 Rivera, A. Maldonado, M. Ríos-Motta, J. Fejfarová, K. Dušek, M. 2012-02-04 doi:10.1107/S1600536812004114 International Union of Crystallography In the title compound, C8H8N2O, the N—CH2 and CH2—O bond lengths can be correlated to the manifestation of an anomeric effect in the N—CH2—O moiety. In the crystal, intermolecular O—H...N hydrogen bonds link the molecules into zigzag chains, with graph-set motif C(6), parallel to [001]. These chains are further linked into sheets by weak nonclassical C—H...O hydrogen bonds. EN In the title compound, C8H8N2O, the N—CH2 and CH2—O bond lengths can be correlated to the manifestation of an anomeric effect in the N—CH2—O moiety. In the crystal, intermolecular O—H...N hydrogen bonds link the molecules into zigzag chains, with graph-set motif C(6), parallel to [001]. These chains are further linked into sheets by weak nonclassical C—H...O hydrogen bonds. text/html (1H-Benzimidazol-1-yl)methanol text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o615 o615 http://scripts.iucr.org/cgi-bin/paper?su2371 In the title compound, C24H15Cl2N3O3, the C=C double bond is E configured. The 1-phenyl-1H-pyrazole moiety is roughly planar (r.m.s. deviation of all fitted non-H atoms = 0.0780 Å), but the mean planes of the two components are inclined at an angle of 9.95 (7)°. The mean plane defined by the non-H atoms of the 1H-pyrazole ring encloses angles of 9.95 (7), 24.54 (6) and 43.02 (6)° with the mean planes of the different benzene rings. In the crystal, C—H...O contacts are present and result in the formation of a double-layer two-dimensional network lying parallel to (110). The shortest intercentroid distance between two aromatic systems is 3.5455 (7) Å and is apparent between two pyrazole systems. Further π–π interactions are manifest between a pair of 4-nitrophenyl rings [centroid-to-centroid distance = 3.6443 (7) Å] and a pair of 2,4-dichlorophenyl rings [centroid-to-centroid distance = 3.7797 (7) Å]. urn:issn:1600-5368 Isloor, A.M. Malladi, S. Gerber, T. Brecht, B. van Betz, R. 2012-02-04 doi:10.1107/S1600536812003960 International Union of Crystallography In the title compound, C24H15Cl2N3O3, the C=C double bond is E configured. The 1-phenyl-1H-pyrazole moiety is roughly planar (r.m.s. deviation of all fitted non-H atoms = 0.0780 Å), but the mean planes of the two components are inclined at an angle of 9.95 (7)°. The mean plane defined by the non-H atoms of the 1H-pyrazole ring encloses angles of 9.95 (7), 24.54 (6) and 43.02 (6)° with the mean planes of the different benzene rings. In the crystal, C—H...O contacts are present and result in the formation of a double-layer two-dimensional network lying parallel to (110). The shortest intercentroid distance between two aromatic systems is 3.5455 (7) Å and is apparent between two pyrazole systems. Further π–π interactions are manifest between a pair of 4-nitrophenyl rings [centroid-to-centroid distance = 3.6443 (7) Å] and a pair of 2,4-dichlorophenyl rings [centroid-to-centroid distance = 3.7797 (7) Å]. EN In the title compound, C24H15Cl2N3O3, the C=C double bond is E configured. The 1-phenyl-1H-pyrazole moiety is roughly planar (r.m.s. deviation of all fitted non-H atoms = 0.0780 Å), but the mean planes of the two components are inclined at an angle of 9.95 (7)°. The mean plane defined by the non-H atoms of the 1H-pyrazole ring encloses angles of 9.95 (7), 24.54 (6) and 43.02 (6)° with the mean planes of the different benzene rings. In the crystal, C—H...O contacts are present and result in the formation of a double-layer two-dimensional network lying parallel to (110). The shortest intercentroid distance between two aromatic systems is 3.5455 (7) Å and is apparent between two pyrazole systems. Further π–π interactions are manifest between a pair of 4-nitrophenyl rings [centroid-to-centroid distance = 3.6443 (7) Å] and a pair of 2,4-dichlorophenyl rings [centroid-to-centroid distance = 3.7797 (7) Å]. text/html (2E)-1-(2,4-Dichlorophenyl)-3-[3-(4-nitrophenyl)-1-phenyl-1H-pyrazol-4-yl]prop-2-en-1-one text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o616 o617 http://scripts.iucr.org/cgi-bin/paper?xu5451 In the title compound, C23H46N6O2, the two hydroxy groups are located on opposite sides of the triazine ring. One of the hydroxy groups links with the triazine N atom via an intramolecular O—H...N hydrogen bond. Intermolecular O—H...N and N—H...O hydrogen bonding is observed in the crystal structure. π–π stacking is also observed between parallel triazine rings of adjacent molecules, the centroid–centroid distance being 3.5944 (14) Å. urn:issn:1600-5368 Sun, H.-H. Hu, Z.-Y. Cao, D.-L. 2012-02-04 doi:10.1107/S1600536812003856 International Union of Crystallography In the title compound, C23H46N6O2, the two hydroxy groups are located on opposite sides of the triazine ring. One of the hydroxy groups links with the triazine N atom via an intramolecular O—H...N hydrogen bond. Intermolecular O—H...N and N—H...O hydrogen bonding is observed in the crystal structure. π–π stacking is also observed between parallel triazine rings of adjacent molecules, the centroid–centroid distance being 3.5944 (14) Å. EN In the title compound, C23H46N6O2, the two hydroxy groups are located on opposite sides of the triazine ring. One of the hydroxy groups links with the triazine N atom via an intramolecular O—H...N hydrogen bond. Intermolecular O—H...N and N—H...O hydrogen bonding is observed in the crystal structure. π–π stacking is also observed between parallel triazine rings of adjacent molecules, the centroid–centroid distance being 3.5944 (14) Å. text/html 2,2′-{[4,6-Bis(octylamino)-1,3,5-triazin-2-yl]azanediyl}diethanol text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o618 o618 http://scripts.iucr.org/cgi-bin/paper?im2351 In the title compound, C32H30N4O2S2, the carbonyl and thiocarbonyl groups are found in a rare synclinal conformation, with an S—C...C—O pseudo-torsion angle of 62.6 (2)°. The molecule has Ci = S2 point-group symmetry with a crystallographic center of inversion located in the middle of the ethylene bridge. One of the symmetry-independent phenyl rings is disordered over two orientations, with a site-occupation ratio of 70:30. The distances between the centroids of the nearest phenyl rings are equal to one of the lattice constants [a = 4.7767 (2) Å], so stacking interactions are extremely weak. Molecules are joined by bifurcated hydrogen bonds (N—H...O and N—H...S), forming a ladder-like arrangement along [100]. van der Waals forces combine these ladders into a three-dimensional structure. The dependency between the S...O distance and the improper S=C...C=O torsion angle based on 739 structures containing the CC(=O)NC(=S)N moiety is discussed. urn:issn:1600-5368 Okuniewski, A. Chojnacki, J. Becker, B. 2012-02-04 doi:10.1107/S1600536812002954 International Union of Crystallography In the title compound, C32H30N4O2S2, the carbonyl and thiocarbonyl groups are found in a rare synclinal conformation, with an S—C...C—O pseudo-torsion angle of 62.6 (2)°. The molecule has Ci = S2 point-group symmetry with a crystallographic center of inversion located in the middle of the ethylene bridge. One of the symmetry-independent phenyl rings is disordered over two orientations, with a site-occupation ratio of 70:30. The distances between the centroids of the nearest phenyl rings are equal to one of the lattice constants [a = 4.7767 (2) Å], so stacking interactions are extremely weak. Molecules are joined by bifurcated hydrogen bonds (N—H...O and N—H...S), forming a ladder-like arrangement along [100]. van der Waals forces combine these ladders into a three-dimensional structure. The dependency between the S...O distance and the improper S=C...C=O torsion angle based on 739 structures containing the CC(=O)NC(=S)N moiety is discussed. EN In the title compound, C32H30N4O2S2, the carbonyl and thiocarbonyl groups are found in a rare synclinal conformation, with an S—C...C—O pseudo-torsion angle of 62.6 (2)°. The molecule has Ci = S2 point-group symmetry with a crystallographic center of inversion located in the middle of the ethylene bridge. One of the symmetry-independent phenyl rings is disordered over two orientations, with a site-occupation ratio of 70:30. The distances between the centroids of the nearest phenyl rings are equal to one of the lattice constants [a = 4.7767 (2) Å], so stacking interactions are extremely weak. Molecules are joined by bifurcated hydrogen bonds (N—H...O and N—H...S), forming a ladder-like arrangement along [100]. van der Waals forces combine these ladders into a three-dimensional structure. The dependency between the S...O distance and the improper S=C...C=O torsion angle based on 739 structures containing the CC(=O)NC(=S)N moiety is discussed. text/html 3,3′-Dibenzoyl-1,1′-dibenzyl-1,1′-(ethane-1,2-diyl)dithiourea text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o619 o620 http://scripts.iucr.org/cgi-bin/paper?hb6618 In the title compound, C10H9NO5S·0.5H2O, two geometrically different organic molecules are present. The benzene rings and the carboxylate groups are oriented at dihedral angles of 13.44 (4) and 21.15 (18)°. In both molecules, an intramolecular O—H...O hydrogen bond generates an S(6) ring. In the crystal, both moleucles form inversion dimers linked by pairs of O—H...O hydrogen bonds to generate R22(8) loops. The dimers are consolidated into chains extending along [100] by bridging O—H...O hydrogen bonds from the water molecule. A weak C—H...O hydrogen bond also occurs. urn:issn:1600-5368 Aman, F. Siddiqui, W.A. Ashraf, A. Tahir, M.N. 2012-02-04 doi:10.1107/S1600536812004291 International Union of Crystallography In the title compound, C10H9NO5S·0.5H2O, two geometrically different organic molecules are present. The benzene rings and the carboxylate groups are oriented at dihedral angles of 13.44 (4) and 21.15 (18)°. In both molecules, an intramolecular O—H...O hydrogen bond generates an S(6) ring. In the crystal, both moleucles form inversion dimers linked by pairs of O—H...O hydrogen bonds to generate R22(8) loops. The dimers are consolidated into chains extending along [100] by bridging O—H...O hydrogen bonds from the water molecule. A weak C—H...O hydrogen bond also occurs. EN In the title compound, C10H9NO5S·0.5H2O, two geometrically different organic molecules are present. The benzene rings and the carboxylate groups are oriented at dihedral angles of 13.44 (4) and 21.15 (18)°. In both molecules, an intramolecular O—H...O hydrogen bond generates an S(6) ring. In the crystal, both moleucles form inversion dimers linked by pairs of O—H...O hydrogen bonds to generate R22(8) loops. The dimers are consolidated into chains extending along [100] by bridging O—H...O hydrogen bonds from the water molecule. A weak C—H...O hydrogen bond also occurs. text/html 4-Hydroxy-2-methyl-1,1-dioxo-2H-1λ6,2- benzothiazine-3-carboxylic acid hemihydrate text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o621 o622 http://scripts.iucr.org/cgi-bin/paper?bt5806 In the title compound, C17H15NS, the benzothiophene residue and the substituted benzene ring are oriented at a dihedral angle of 61.99 (7)°. An intermolecular C—H...π interaction contributes to the stability of the crystal structure. urn:issn:1600-5368 Kahveci Yağcı, N. Dege, N. Gümüş, S. Ağar, E. Soylu, M.S. 2012-02-04 doi:10.1107/S1600536812004151 International Union of Crystallography In the title compound, C17H15NS, the benzothiophene residue and the substituted benzene ring are oriented at a dihedral angle of 61.99 (7)°. An intermolecular C—H...π interaction contributes to the stability of the crystal structure. EN In the title compound, C17H15NS, the benzothiophene residue and the substituted benzene ring are oriented at a dihedral angle of 61.99 (7)°. An intermolecular C—H...π interaction contributes to the stability of the crystal structure. text/html (E)-N-(1-Benzothiophen-3-ylmethylidene)-2,6-dimethylaniline text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o623 o624 http://scripts.iucr.org/cgi-bin/paper?xu5452 In the crystal structure of the title molecular salt, C21H15FNO2+·CF3SO3−·H2O, the cations form inversion dimers through π–π interactions between the acridine ring systems. These dimers are linked via C—H...O and C—F...π interactions to adjacent anions, and by C—H...π and C—F...π interactions to neighbouring cations. The water molecule links two sites of the cation by C—H...O interactions and two adjacent anions by O—H...O hydrogen bonds. The mean planes of the acridine and benzene ring systems are oriented at a dihedral angle of 15.1 (1)°. The carboxyl group is twisted at an angle of 84.5 (1)° relative to the acridine skeleton. The mean planes of the acridine ring systems are parallel in the crystal. urn:issn:1600-5368 Trzybiński, D. Ożóg, A. Krzymiński, K. Błażejowski, J. 2012-02-04 doi:10.1107/S1600536812003054 International Union of Crystallography In the crystal structure of the title molecular salt, C21H15FNO2+·CF3SO3−·H2O, the cations form inversion dimers through π–π interactions between the acridine ring systems. These dimers are linked via C—H...O and C—F...π interactions to adjacent anions, and by C—H...π and C—F...π interactions to neighbouring cations. The water molecule links two sites of the cation by C—H...O interactions and two adjacent anions by O—H...O hydrogen bonds. The mean planes of the acridine and benzene ring systems are oriented at a dihedral angle of 15.1 (1)°. The carboxyl group is twisted at an angle of 84.5 (1)° relative to the acridine skeleton. The mean planes of the acridine ring systems are parallel in the crystal. EN In the crystal structure of the title molecular salt, C21H15FNO2+·CF3SO3−·H2O, the cations form inversion dimers through π–π interactions between the acridine ring systems. These dimers are linked via C—H...O and C—F...π interactions to adjacent anions, and by C—H...π and C—F...π interactions to neighbouring cations. The water molecule links two sites of the cation by C—H...O interactions and two adjacent anions by O—H...O hydrogen bonds. The mean planes of the acridine and benzene ring systems are oriented at a dihedral angle of 15.1 (1)°. The carboxyl group is twisted at an angle of 84.5 (1)° relative to the acridine skeleton. The mean planes of the acridine ring systems are parallel in the crystal. text/html 9-(3-Fluorophenoxycarbonyl)-10-methylacridinium trifluoromethanesulfonate monohydrate text 3 68 2012-02-04 Acta Crystallographica Section E: Structure Reports Online organic compounds o625 o626