http://journals.iucr.org/e/issues/2010/03/00/isscontsbdy.html Structure Reports Online was launched in January 2001 as the IUCr's first electronic-only journal. It is a rapid communication journal for the publication of concise reports on inorganic, metal-organic and organic structures, and benefits from an enhanced electronic publication procedure. Each published report includes a set of key indicators, giving a summary of the main descriptors of the precision and completeness of the study, with indications of problems such as disorder. The publication of routine as well as more difficult structures is encouraged, with appropriate comment by authors on the problems encountered, and reflection of these in the key indicators. en 2010-03-15 International Union of Crystallography International Union of Crystallography http://journals.iucr.org urn:issn:1600-5368 Structure Reports Online was launched in January 2001 as the IUCr's first electronic-only journal. It is a rapid communication journal for the publication of concise reports on inorganic, metal-organic and organic structures, and benefits from an enhanced electronic publication procedure. Each published report includes a set of key indicators, giving a summary of the main descriptors of the precision and completeness of the study, with indications of problems such as disorder. The publication of routine as well as more difficult structures is encouraged, with appropriate comment by authors on the problems encountered, and reflection of these in the key indicators. text/html Acta Crystallographica Section E: Structure Reports Online, Volume 66, Part 3, 2010 text monthly 1 2002-01-01T00:00+00:00 3 66 2010-03-15 Acta Crystallographica Section E: Structure Reports Online i15 urn:issn:1600-5368 med@iucr.org March 2010 2010-03-15 http://journals.iucr.org/logos/rss10e.gif http://journals.iucr.org/e/issues/2010/03/00/isscontsbdy.html Still image http://scripts.iucr.org/cgi-bin/paper?jj2018 In the title compound, [Zn(C6H3FNO2)2(H2O)4]·2H2O, the ZnII atom is octahedrally coordinated in a ZnO4N2 environment by two 3-fluoropyridine-4-carboxylate (3-fpy4-cbx) ligands and four water molecules. The [Zn(3-fpy4-cbx)2(H2O)4] molecules form a three-dimensional network through strong O—H...O and weak O—H...F hydrogen bonds between 3-fpy4-cbx and water molecules. The crystal used for data collection was a twin, with the twin law corresponding to a 180° rotation about the real-space [001] axis. The major twin fraction refined to 0.795 (1). urn:issn:1600-5368 Fleming, J. Kelley, J. Peterson Jr, L.R. Smith, M.D. Loye, H.-C. zur 2010-02-03 doi:10.1107/S1600536810003284 International Union of Crystallography In the title compound, [Zn(C6H3FNO2)2(H2O)4]·2H2O, the ZnII atom is octahedrally coordinated in a ZnO4N2 environment by two 3-fluoropyridine-4-carboxylate (3-fpy4-cbx) ligands and four water molecules. The [Zn(3-fpy4-cbx)2(H2O)4] molecules form a three-dimensional network through strong O—H...O and weak O—H...F hydrogen bonds between 3-fpy4-cbx and water molecules. The crystal used for data collection was a twin, with the twin law corresponding to a 180° rotation about the real-space [001] axis. The major twin fraction refined to 0.795 (1). en In the title compound, [Zn(C6H3FNO2)2(H2O)4]·2H2O, the ZnII atom is octahedrally coordinated in a ZnO4N2 environment by two 3-fluoropyridine-4-carboxylate (3-fpy4-cbx) ligands and four water molecules. The [Zn(3-fpy4-cbx)2(H2O)4] molecules form a three-dimensional network through strong O—H...O and weak O—H...F hydrogen bonds between 3-fpy4-cbx and water molecules. The crystal used for data collection was a twin, with the twin law corresponding to a 180° rotation about the real-space [001] axis. The major twin fraction refined to 0.795 (1). text/html Tetraaquabis(3-fluoropyridine-4-carboxylato-κN)zinc(II) dihydrate text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m244 m245 http://scripts.iucr.org/cgi-bin/paper?ng2721 In the title compound, [Mn2(C8H7O2)2Cl2(C13H14N2)4]n, the two MnII atoms lie on inversion centers and are connected by the N-heterocyclic ligands into a wave-like lamellar framework structure. One MnII atom is covalently bonded to two Cl atoms and the other to two benzylacetate anions; both Mn atoms show distorted octahedral coordinations. urn:issn:1600-5368 Liu, J.-Y. Xu, W. 2010-02-03 doi:10.1107/S1600536810003466 International Union of Crystallography In the title compound, [Mn2(C8H7O2)2Cl2(C13H14N2)4]n, the two MnII atoms lie on inversion centers and are connected by the N-heterocyclic ligands into a wave-like lamellar framework structure. One MnII atom is covalently bonded to two Cl atoms and the other to two benzylacetate anions; both Mn atoms show distorted octahedral coordinations. en In the title compound, [Mn2(C8H7O2)2Cl2(C13H14N2)4]n, the two MnII atoms lie on inversion centers and are connected by the N-heterocyclic ligands into a wave-like lamellar framework structure. One MnII atom is covalently bonded to two Cl atoms and the other to two benzylacetate anions; both Mn atoms show distorted octahedral coordinations. text/html Poly[tetrakis[μ2-1,3-bis(4-pyridyl)propane-κ2N:N′]dichloridobis(phenylacetato)dimanganese(II)] text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m246 m246 http://scripts.iucr.org/cgi-bin/paper?zq2024 The title compound, [Co(SO4)(C12H8N2)2]·C3H8O2, was obtained unexpectedly as a by-product during an attempt to synthesize a mixed-ligand complex of CoII with 1,10-phenanthroline (phen) and melamine via a solvothermal reaction. The CoII metal ions are in a distorted octahedral coordination environment formed by four N atoms from two chelating phen ligands and two O atoms from a bidentate sulfate ligand. The two chelating N2C2 groups are almost perpendicular to each other [dihedral angle = 80.06 (8)°]. A twofold rotation axis passes through the Co and S atoms, and also through the central C atom of the propane-1,3-diol solvent molecule. Intermolecular O—H...O hydrogen bonds help to stabilize the structure. urn:issn:1600-5368 Zhong, K.-L. 2010-02-03 doi:10.1107/S1600536810003478 International Union of Crystallography The title compound, [Co(SO4)(C12H8N2)2]·C3H8O2, was obtained unexpectedly as a by-product during an attempt to synthesize a mixed-ligand complex of CoII with 1,10-phenanthroline (phen) and melamine via a solvothermal reaction. The CoII metal ions are in a distorted octahedral coordination environment formed by four N atoms from two chelating phen ligands and two O atoms from a bidentate sulfate ligand. The two chelating N2C2 groups are almost perpendicular to each other [dihedral angle = 80.06 (8)°]. A twofold rotation axis passes through the Co and S atoms, and also through the central C atom of the propane-1,3-diol solvent molecule. Intermolecular O—H...O hydrogen bonds help to stabilize the structure. en The title compound, [Co(SO4)(C12H8N2)2]·C3H8O2, was obtained unexpectedly as a by-product during an attempt to synthesize a mixed-ligand complex of CoII with 1,10-phenanthroline (phen) and melamine via a solvothermal reaction. The CoII metal ions are in a distorted octahedral coordination environment formed by four N atoms from two chelating phen ligands and two O atoms from a bidentate sulfate ligand. The two chelating N2C2 groups are almost perpendicular to each other [dihedral angle = 80.06 (8)°]. A twofold rotation axis passes through the Co and S atoms, and also through the central C atom of the propane-1,3-diol solvent molecule. Intermolecular O—H...O hydrogen bonds help to stabilize the structure. text/html Bis(1,10-phenanthroline-κ2N,N′)(sulfato-κ2O,O′)cobalt(II) propane-1,3-diol solvate text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m247 m247 http://scripts.iucr.org/cgi-bin/paper?pv2252 In the title complex, [Co(C16H15N2O)(C10H9O2)(N3)], the CoII atom adopts an octahedral coordination geometry by a tridentate Schiff base, a bidentate benzoylacetonate and an azide ligand. The imine N atom of the tridentate ligand is trans to the benzoyl O atom of the bidentate ligand and the azide ligand is trans to the acetyl O atom of the bidentate ligand. Non-classical intramolecular Caryl—H...O hydrogen bonds are present in the structure. urn:issn:1600-5368 Datta, A. Sie, M.-H. Huang, J.-H. Lee, H.M. 2010-02-03 doi:10.1107/S1600536810003338 International Union of Crystallography In the title complex, [Co(C16H15N2O)(C10H9O2)(N3)], the CoII atom adopts an octahedral coordination geometry by a tridentate Schiff base, a bidentate benzoylacetonate and an azide ligand. The imine N atom of the tridentate ligand is trans to the benzoyl O atom of the bidentate ligand and the azide ligand is trans to the acetyl O atom of the bidentate ligand. Non-classical intramolecular Caryl—H...O hydrogen bonds are present in the structure. en In the title complex, [Co(C16H15N2O)(C10H9O2)(N3)], the CoII atom adopts an octahedral coordination geometry by a tridentate Schiff base, a bidentate benzoylacetonate and an azide ligand. The imine N atom of the tridentate ligand is trans to the benzoyl O atom of the bidentate ligand and the azide ligand is trans to the acetyl O atom of the bidentate ligand. Non-classical intramolecular Caryl—H...O hydrogen bonds are present in the structure. text/html Azido(benzoylacetonato-κ2O,O′)[1-phenyl-3-(2-pyridylmethylimino)but-1-en-1-olato-κ3N,N′,O]cobalt(III) text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m248 m248 http://scripts.iucr.org/cgi-bin/paper?zl2260 In the title compound, [Fe(C24H16N6)2][N(CN)2]2·4.5H2O, the central iron(II) ion is hexacoordinated by six N atoms of two tridentate 2,3,5,6-tetra-2-pyridylpyrazine (tppz) ligands. Two dicyanamide anions [dca or N(CN)2−] act as counter-ions, and 4.5 water molecules act as solvation agents. The structure contains isolated cationic iron(II)–tppz complexes and the final neutrality is obtained with the two dicyanamide anions. One of the dicyanamide anions and a water molecule are disordered with an occupancy ratio of 0.614 (8):0.386 (8). O—H...O, O—H...N and C—H...O hydrogen bonds involving dca, water and tppz molecules are observed. urn:issn:1600-5368 Callejo, L. De la Pinta, N. Madariaga, G. Fidalgo, M.L. Cortés, R. 2010-02-03 doi:10.1107/S1600536810003363 International Union of Crystallography In the title compound, [Fe(C24H16N6)2][N(CN)2]2·4.5H2O, the central iron(II) ion is hexacoordinated by six N atoms of two tridentate 2,3,5,6-tetra-2-pyridylpyrazine (tppz) ligands. Two dicyanamide anions [dca or N(CN)2−] act as counter-ions, and 4.5 water molecules act as solvation agents. The structure contains isolated cationic iron(II)–tppz complexes and the final neutrality is obtained with the two dicyanamide anions. One of the dicyanamide anions and a water molecule are disordered with an occupancy ratio of 0.614 (8):0.386 (8). O—H...O, O—H...N and C—H...O hydrogen bonds involving dca, water and tppz molecules are observed. en In the title compound, [Fe(C24H16N6)2][N(CN)2]2·4.5H2O, the central iron(II) ion is hexacoordinated by six N atoms of two tridentate 2,3,5,6-tetra-2-pyridylpyrazine (tppz) ligands. Two dicyanamide anions [dca or N(CN)2−] act as counter-ions, and 4.5 water molecules act as solvation agents. The structure contains isolated cationic iron(II)–tppz complexes and the final neutrality is obtained with the two dicyanamide anions. One of the dicyanamide anions and a water molecule are disordered with an occupancy ratio of 0.614 (8):0.386 (8). O—H...O, O—H...N and C—H...O hydrogen bonds involving dca, water and tppz molecules are observed. text/html Bis(2,3,5,6-tetra-2-pyridylpyrazine-κ3N2,N1,N6)iron(II) bis(dicyanamidate) 4.5-hydrate text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m249 m250 http://scripts.iucr.org/cgi-bin/paper?hb5315 In the title salt, (C24H20P)2[Pt(C7H3Cl2NO2S3)2], the PtII ion (site symmetry \overline{1}) is coordinated by two S,S′-bidentate N-(2,5-dichlorophenylsulfonyl)dithiocarbimate ligands, resulting in a slightly distorted PtS4 square-planar geometry. In the crystal, a C—H...O interaction is observed, as well as electrostatic attraction between the oppositely charged ions. urn:issn:1600-5368 Guilardi, S. Flauzino Neto, W.P. Vieira, L.C.C. Amin, R.S. Oliveira, M.R.L. 2010-02-03 doi:10.1107/S1600536810003272 International Union of Crystallography In the title salt, (C24H20P)2[Pt(C7H3Cl2NO2S3)2], the PtII ion (site symmetry \overline{1}) is coordinated by two S,S′-bidentate N-(2,5-dichlorophenylsulfonyl)dithiocarbimate ligands, resulting in a slightly distorted PtS4 square-planar geometry. In the crystal, a C—H...O interaction is observed, as well as electrostatic attraction between the oppositely charged ions. en In the title salt, (C24H20P)2[Pt(C7H3Cl2NO2S3)2], the PtII ion (site symmetry \overline{1}) is coordinated by two S,S′-bidentate N-(2,5-dichlorophenylsulfonyl)dithiocarbimate ligands, resulting in a slightly distorted PtS4 square-planar geometry. In the crystal, a C—H...O interaction is observed, as well as electrostatic attraction between the oppositely charged ions. text/html Bis(tetraphenylphosphonium) bis[N-(2,5-dichlorophenylsulfonyl)dithiocarbimato(2−)-κ2S,S′]platinate(II) text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m251 m251 http://scripts.iucr.org/cgi-bin/paper?bq2191 The title compound, [Pd2(C9H11ClN)2Cl2], consists of two Pd atoms which are bridged by two Cl atoms, forming a centrosymmetric binuclear complex with a square-planar coordination for each of the Pd atoms. The Pd atom is chelated by one N and one C atom from a 4-chloro-2-(dimethylaminomethyl)phenyl ligand, forming a five-membered ring (N—Pd—C—C—C). In the crystal structure, weak C—H ...Cl hydrogen bonds link the molecules in rows. urn:issn:1600-5368 Sang, Y. Hong, Q. Qiu, W. Liu, Q. Yang, F. 2010-02-03 doi:10.1107/S1600536810003569 International Union of Crystallography The title compound, [Pd2(C9H11ClN)2Cl2], consists of two Pd atoms which are bridged by two Cl atoms, forming a centrosymmetric binuclear complex with a square-planar coordination for each of the Pd atoms. The Pd atom is chelated by one N and one C atom from a 4-chloro-2-(dimethylaminomethyl)phenyl ligand, forming a five-membered ring (N—Pd—C—C—C). In the crystal structure, weak C—H ...Cl hydrogen bonds link the molecules in rows. en The title compound, [Pd2(C9H11ClN)2Cl2], consists of two Pd atoms which are bridged by two Cl atoms, forming a centrosymmetric binuclear complex with a square-planar coordination for each of the Pd atoms. The Pd atom is chelated by one N and one C atom from a 4-chloro-2-(dimethylaminomethyl)phenyl ligand, forming a five-membered ring (N—Pd—C—C—C). In the crystal structure, weak C—H ...Cl hydrogen bonds link the molecules in rows. text/html Di-μ-chlorido-bis{[4-chloro-2-(dimethylaminomethyl)phenyl-κ2C1,N]palladium(II)} text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m252 m252 http://scripts.iucr.org/cgi-bin/paper?bt5186 The title compound, [CoCl2(C11H15N3O2Si)2]·C3H7NO, was synthesized from 5-nitro-1-trimethylsilylmethyl-1H-benzimidazole and cobalt(II) chloride in dimethylformamide. The CoII atom is coordinated in a distorted tetrahedral environment by two Cl atoms and two N atoms. In the crystal structure, there are a number of C—H...Cl and C—H...O hydrogen-bonding interactions between symmetry-related molecules. urn:issn:1600-5368 Akkurt, M. Yalçın, Ş.P. Şireci, N. Küçükbay, H. Tahir, M.N. 2010-02-06 doi:10.1107/S1600536810003922 International Union of Crystallography The title compound, [CoCl2(C11H15N3O2Si)2]·C3H7NO, was synthesized from 5-nitro-1-trimethylsilylmethyl-1H-benzimidazole and cobalt(II) chloride in dimethylformamide. The CoII atom is coordinated in a distorted tetrahedral environment by two Cl atoms and two N atoms. In the crystal structure, there are a number of C—H...Cl and C—H...O hydrogen-bonding interactions between symmetry-related molecules. en The title compound, [CoCl2(C11H15N3O2Si)2]·C3H7NO, was synthesized from 5-nitro-1-trimethylsilylmethyl-1H-benzimidazole and cobalt(II) chloride in dimethylformamide. The CoII atom is coordinated in a distorted tetrahedral environment by two Cl atoms and two N atoms. In the crystal structure, there are a number of C—H...Cl and C—H...O hydrogen-bonding interactions between symmetry-related molecules. text/html Dichloridobis[5-nitro-1-trimethylsilylmethyl-1H-benzimidazole-κN3]cobalt(II) N,N-dimethylformamide solvate text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m253 m254 http://scripts.iucr.org/cgi-bin/paper?ng2727 The cation of the salt, [Mn2(C14H14N4)3(H2O)2](ClO4)4, lies on a center of inversion, the center lying midway along the ethylene chain of the bridging N,N′-bis(2-pyridylmethylene)ethane-1,2-diamine ligand. The Mn atom is chelated by two atoms N atoms of this bridging ligand, and is also coordinated by four N atoms of another ligand. The Mn atom is seven-coordinated in a pentagonal-bipyramidal environment. The crystal structure displays intermolecular π–π interactions between adjacent pyridine rings, with a shortest centroid–centroid distance of 3.784 (3) Å. The perchlorate is linked to the dinuclear cation by O—H...O hydrogen bonds. urn:issn:1600-5368 Ha, K. 2010-02-06 doi:10.1107/S1600536810003764 International Union of Crystallography The cation of the salt, [Mn2(C14H14N4)3(H2O)2](ClO4)4, lies on a center of inversion, the center lying midway along the ethylene chain of the bridging N,N′-bis(2-pyridylmethylene)ethane-1,2-diamine ligand. The Mn atom is chelated by two atoms N atoms of this bridging ligand, and is also coordinated by four N atoms of another ligand. The Mn atom is seven-coordinated in a pentagonal-bipyramidal environment. The crystal structure displays intermolecular π–π interactions between adjacent pyridine rings, with a shortest centroid–centroid distance of 3.784 (3) Å. The perchlorate is linked to the dinuclear cation by O—H...O hydrogen bonds. en The cation of the salt, [Mn2(C14H14N4)3(H2O)2](ClO4)4, lies on a center of inversion, the center lying midway along the ethylene chain of the bridging N,N′-bis(2-pyridylmethylene)ethane-1,2-diamine ligand. The Mn atom is chelated by two atoms N atoms of this bridging ligand, and is also coordinated by four N atoms of another ligand. The Mn atom is seven-coordinated in a pentagonal-bipyramidal environment. The crystal structure displays intermolecular π–π interactions between adjacent pyridine rings, with a shortest centroid–centroid distance of 3.784 (3) Å. The perchlorate is linked to the dinuclear cation by O—H...O hydrogen bonds. text/html [μ-N,N′-Bis(2-pyridylmethylene)ethane-1,2-diamine]bis{aqua[N,N′-bis(2-pyridylmethylene)ethane-1,2-diamine]manganese(II)} tetrakis(perchlorate) text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m255 m255 http://scripts.iucr.org/cgi-bin/paper?sj2718 The Fe atom in the title compound, [FeCl2(C14H32O4P2)2], has a distorted octahedral coordination with four P atoms in equatorial positions and two Cl atoms in apical positions. urn:issn:1600-5368 Crossland, J.L. Zakharov, L.N. Tyler, D.R. 2010-02-06 doi:10.1107/S1600536810003727 International Union of Crystallography The Fe atom in the title compound, [FeCl2(C14H32O4P2)2], has a distorted octahedral coordination with four P atoms in equatorial positions and two Cl atoms in apical positions. en The Fe atom in the title compound, [FeCl2(C14H32O4P2)2], has a distorted octahedral coordination with four P atoms in equatorial positions and two Cl atoms in apical positions. text/html trans-Bis{1,2-bis[bis(2-methoxyethyl)phosphino]ethane}dichloridoiron(II) text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m256 m256 http://scripts.iucr.org/cgi-bin/paper?rz2413 The title complex, [Ni4(C36H40N2O2)2(OH)4(C3H9OP)2(H2O)4]·2C4H10O·2C3H9OP·2H2O, is centrosymmetric with a central core that can be described as a defect double cubane. The four metal ions in the cluster are held together by four bridging hydroxide groups. Each NiII atom adopts a distorted octahedral geometry. urn:issn:1600-5368 Delferro, M. Weberski Jr, M.P. Rodriguez, B.A. Marks, T.J. 2010-02-06 doi:10.1107/S1600536810003697 International Union of Crystallography The title complex, [Ni4(C36H40N2O2)2(OH)4(C3H9OP)2(H2O)4]·2C4H10O·2C3H9OP·2H2O, is centrosymmetric with a central core that can be described as a defect double cubane. The four metal ions in the cluster are held together by four bridging hydroxide groups. Each NiII atom adopts a distorted octahedral geometry. en The title complex, [Ni4(C36H40N2O2)2(OH)4(C3H9OP)2(H2O)4]·2C4H10O·2C3H9OP·2H2O, is centrosymmetric with a central core that can be described as a defect double cubane. The four metal ions in the cluster are held together by four bridging hydroxide groups. Each NiII atom adopts a distorted octahedral geometry. text/html Tetraaquabis{2,7-bis[(2,6-diisopropylphenyl)iminomethyl]naphthalene-1,8-diolato}di-μ3-hydroxido-di-μ2-hydroxido-bis(trimethylphosphine oxide)tetranickel(II)–trimethylphosphine oxide–ethyl ether–water (1/2/2/2) text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m257 m257 http://scripts.iucr.org/cgi-bin/paper?hg2640 The structure of the title compound, [Zn(C8H4O4)(C6H8N2)2]n, exhibits polymeric zigzag chains extended along the c axis. The ZnII ion is coordinated by two N [Zn—N = 2.008 (6) and 2.012 (6) Å] and two O [Zn—O = 1.959 (5) and 1.985 (5) Å] atoms in a distorted tetrahedral geometry. Weak C—H...O interactions contribute to the crystal packing stability. urn:issn:1600-5368 Li, R.-X. Wu, Q.-Y. Liu, F.-Q. 2010-02-06 doi:10.1107/S1600536810003892 International Union of Crystallography The structure of the title compound, [Zn(C8H4O4)(C6H8N2)2]n, exhibits polymeric zigzag chains extended along the c axis. The ZnII ion is coordinated by two N [Zn—N = 2.008 (6) and 2.012 (6) Å] and two O [Zn—O = 1.959 (5) and 1.985 (5) Å] atoms in a distorted tetrahedral geometry. Weak C—H...O interactions contribute to the crystal packing stability. en The structure of the title compound, [Zn(C8H4O4)(C6H8N2)2]n, exhibits polymeric zigzag chains extended along the c axis. The ZnII ion is coordinated by two N [Zn—N = 2.008 (6) and 2.012 (6) Å] and two O [Zn—O = 1.959 (5) and 1.985 (5) Å] atoms in a distorted tetrahedral geometry. Weak C—H...O interactions contribute to the crystal packing stability. text/html catena-Poly[[bis(1-allylimidazole)zinc(II)]-μ-phthalato-κ2O1:O2] text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m258 m258 http://scripts.iucr.org/cgi-bin/paper?rk2187 In the title compound, [Ag(C8H5O7S)(C10H8N2)]n, the Ag atom is tetracoordinated by two 4,4′-bipydidine (4,4′-bipy) N atoms and two monodentate sulfonate O atoms of the 5-sulfoisophthalic acid (H3sip) ligands. Adjacent Ag atoms are bonded through four sulfonate O atoms, forming a dinuclear unit with an Ag...Ag separation of 3.384 (5) Å; they are further linked together by the 4,4′-bipy lignds into a chain. Classical intermolecular O—H...O and non-classical intramolecular C—H...O hydrogen bonds are also observed in the two-dimensional supramolecuar structure. urn:issn:1600-5368 Lin, D. Lian, P. Xie, Y.-R. 2010-02-06 doi:10.1107/S160053681000406X International Union of Crystallography In the title compound, [Ag(C8H5O7S)(C10H8N2)]n, the Ag atom is tetracoordinated by two 4,4′-bipydidine (4,4′-bipy) N atoms and two monodentate sulfonate O atoms of the 5-sulfoisophthalic acid (H3sip) ligands. Adjacent Ag atoms are bonded through four sulfonate O atoms, forming a dinuclear unit with an Ag...Ag separation of 3.384 (5) Å; they are further linked together by the 4,4′-bipy lignds into a chain. Classical intermolecular O—H...O and non-classical intramolecular C—H...O hydrogen bonds are also observed in the two-dimensional supramolecuar structure. en In the title compound, [Ag(C8H5O7S)(C10H8N2)]n, the Ag atom is tetracoordinated by two 4,4′-bipydidine (4,4′-bipy) N atoms and two monodentate sulfonate O atoms of the 5-sulfoisophthalic acid (H3sip) ligands. Adjacent Ag atoms are bonded through four sulfonate O atoms, forming a dinuclear unit with an Ag...Ag separation of 3.384 (5) Å; they are further linked together by the 4,4′-bipy lignds into a chain. Classical intermolecular O—H...O and non-classical intramolecular C—H...O hydrogen bonds are also observed in the two-dimensional supramolecuar structure. text/html Poly[(μ2-4,4′-bipydidine)(μ2-5-sulfoisophthalato)silver(I)] text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m259 m260 http://scripts.iucr.org/cgi-bin/paper?hb5301 In the polymeric title compound, [HgCl2(C5H5N3O)2]n, the HgII atom (site symmetry \overline{1}) adopts a distorted trans-HgN2Cl4 octahedral coordination geometry. In the crystal, adjacent mercury ions are bridged by pairs of chloride ions, generating infinite [100] chains, and N—H...O and N—H...(N,N) hydrogen bonds help to consolidate the packing. urn:issn:1600-5368 Azhdari Tehrani, A. Mir Mohammad Sadegh, B. Khavasi, H.R. 2010-02-06 doi:10.1107/S1600536810003879 International Union of Crystallography In the polymeric title compound, [HgCl2(C5H5N3O)2]n, the HgII atom (site symmetry \overline{1}) adopts a distorted trans-HgN2Cl4 octahedral coordination geometry. In the crystal, adjacent mercury ions are bridged by pairs of chloride ions, generating infinite [100] chains, and N—H...O and N—H...(N,N) hydrogen bonds help to consolidate the packing. en In the polymeric title compound, [HgCl2(C5H5N3O)2]n, the HgII atom (site symmetry \overline{1}) adopts a distorted trans-HgN2Cl4 octahedral coordination geometry. In the crystal, adjacent mercury ions are bridged by pairs of chloride ions, generating infinite [100] chains, and N—H...O and N—H...(N,N) hydrogen bonds help to consolidate the packing. text/html catena-Poly[[bis(pyrazine-2-carboxamide)mercury(II)]-di-μ-chlorido] text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m261 m261 http://scripts.iucr.org/cgi-bin/paper?tk2624 In the title complex, [MnCl2(C18H12N6)], the MnII ion is five-coordinated in an approximately square-pyramidal geometry defined by three N atoms of the tridentate 2,4,6-tri-2-pyridyl-1,3,5-triazine ligand and two Cl atoms. In the crystal, the molecules are stacked in columns along the c axis and display intermolecular π–π interactions between the six-membered rings, the shortest centroid–centroid distance being 3.553 (3)Å. Intermolecular C—H...Cl contacts are also noted. urn:issn:1600-5368 Ha, K. 2010-02-06 doi:10.1107/S1600536810004204 International Union of Crystallography In the title complex, [MnCl2(C18H12N6)], the MnII ion is five-coordinated in an approximately square-pyramidal geometry defined by three N atoms of the tridentate 2,4,6-tri-2-pyridyl-1,3,5-triazine ligand and two Cl atoms. In the crystal, the molecules are stacked in columns along the c axis and display intermolecular π–π interactions between the six-membered rings, the shortest centroid–centroid distance being 3.553 (3)Å. Intermolecular C—H...Cl contacts are also noted. en In the title complex, [MnCl2(C18H12N6)], the MnII ion is five-coordinated in an approximately square-pyramidal geometry defined by three N atoms of the tridentate 2,4,6-tri-2-pyridyl-1,3,5-triazine ligand and two Cl atoms. In the crystal, the molecules are stacked in columns along the c axis and display intermolecular π–π interactions between the six-membered rings, the shortest centroid–centroid distance being 3.553 (3)Å. Intermolecular C—H...Cl contacts are also noted. text/html Dichlorido(2,4,6-tri-2-pyridyl-1,3,5-triazine)manganese(II) text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m262 m262 http://scripts.iucr.org/cgi-bin/paper?si2235 The title compound, (C4H12N2)3[PMo12O40] or (H2pip)3[PMo12O40] (pip is piperazine), was prepared under hydrothermal conditions. The asymmetric unit contains one-sixth of a mixed-valent Mo(V,VI) pseudo-Keggin-type [PMo12O40]6− anion and half a piperazinediium cation, (H2pip)2+. The discrete Keggin-type [PMo12O40]6- anion has \overline{3} site symmetry and the three (H2pip)2+ cations each have \overline{1} site symmetry at the centres of the molecules. The central P atom is on special position \overline{3}, which is a roto-inversion position and generates the disorder of the PO4 tetrahedron. Furthermore, six doubly bridging oxide groups are also disordered with an occupancy factor of 0.5 for each O atom. The anions and cations are linked by an extensive network of intermolecular N—H...O and C—H...O hydrogen bonds. urn:issn:1600-5368 Lu, Y. Xu, J. Yu, H. 2010-02-06 doi:10.1107/S1600536810002473 International Union of Crystallography The title compound, (C4H12N2)3[PMo12O40] or (H2pip)3[PMo12O40] (pip is piperazine), was prepared under hydrothermal conditions. The asymmetric unit contains one-sixth of a mixed-valent Mo(V,VI) pseudo-Keggin-type [PMo12O40]6− anion and half a piperazinediium cation, (H2pip)2+. The discrete Keggin-type [PMo12O40]6- anion has \overline{3} site symmetry and the three (H2pip)2+ cations each have \overline{1} site symmetry at the centres of the molecules. The central P atom is on special position \overline{3}, which is a roto-inversion position and generates the disorder of the PO4 tetrahedron. Furthermore, six doubly bridging oxide groups are also disordered with an occupancy factor of 0.5 for each O atom. The anions and cations are linked by an extensive network of intermolecular N—H...O and C—H...O hydrogen bonds. en The title compound, (C4H12N2)3[PMo12O40] or (H2pip)3[PMo12O40] (pip is piperazine), was prepared under hydrothermal conditions. The asymmetric unit contains one-sixth of a mixed-valent Mo(V,VI) pseudo-Keggin-type [PMo12O40]6− anion and half a piperazinediium cation, (H2pip)2+. The discrete Keggin-type [PMo12O40]6- anion has \overline{3} site symmetry and the three (H2pip)2+ cations each have \overline{1} site symmetry at the centres of the molecules. The central P atom is on special position \overline{3}, which is a roto-inversion position and generates the disorder of the PO4 tetrahedron. Furthermore, six doubly bridging oxide groups are also disordered with an occupancy factor of 0.5 for each O atom. The anions and cations are linked by an extensive network of intermolecular N—H...O and C—H...O hydrogen bonds. text/html Tris(piperazinediium) phosphatododecamolybo(V,VI)phosphate text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m263 m264 http://scripts.iucr.org/cgi-bin/paper?br2133 In the title manganese(III) complex, [MnCl2(C10H24N4)]BF4 or trans-[MnCl2(cyclam)]BF4 (cyclam is the tetradentate amine ligand 1,4,8,11-tetraazacyclotetradecane), the MnIII ions occupy the center of a distorted octahedron coordinated by all four ligand nitrogen donors in the macrobicyclic cavity and two chloride ions occupy the axial positions. Intramolecular hydrogen bonding involving the coordinated chloride ions and the hydrogen atoms of the cyclam ligand is observed. Intermolecular hydrogen bonding involving the tetrafluoridoborate anion and hydrogen atoms of the cyclam ligand leads to an infinite one-dimensional chain along the a axis. The tetrafluoridoborate and inorganic units are linked by N—H...F hydrogen bonds. The structure may be compared with those of analogous compounds [MnCl2(cyclam)]ClO4 and [Mn(CN)2(cyclam)]ClO4. urn:issn:1600-5368 Zaouali Zgolli, D. Boughzala, H. Driss, A. 2010-02-06 doi:10.1107/S1600536810004058 International Union of Crystallography In the title manganese(III) complex, [MnCl2(C10H24N4)]BF4 or trans-[MnCl2(cyclam)]BF4 (cyclam is the tetradentate amine ligand 1,4,8,11-tetraazacyclotetradecane), the MnIII ions occupy the center of a distorted octahedron coordinated by all four ligand nitrogen donors in the macrobicyclic cavity and two chloride ions occupy the axial positions. Intramolecular hydrogen bonding involving the coordinated chloride ions and the hydrogen atoms of the cyclam ligand is observed. Intermolecular hydrogen bonding involving the tetrafluoridoborate anion and hydrogen atoms of the cyclam ligand leads to an infinite one-dimensional chain along the a axis. The tetrafluoridoborate and inorganic units are linked by N—H...F hydrogen bonds. The structure may be compared with those of analogous compounds [MnCl2(cyclam)]ClO4 and [Mn(CN)2(cyclam)]ClO4. en In the title manganese(III) complex, [MnCl2(C10H24N4)]BF4 or trans-[MnCl2(cyclam)]BF4 (cyclam is the tetradentate amine ligand 1,4,8,11-tetraazacyclotetradecane), the MnIII ions occupy the center of a distorted octahedron coordinated by all four ligand nitrogen donors in the macrobicyclic cavity and two chloride ions occupy the axial positions. Intramolecular hydrogen bonding involving the coordinated chloride ions and the hydrogen atoms of the cyclam ligand is observed. Intermolecular hydrogen bonding involving the tetrafluoridoborate anion and hydrogen atoms of the cyclam ligand leads to an infinite one-dimensional chain along the a axis. The tetrafluoridoborate and inorganic units are linked by N—H...F hydrogen bonds. The structure may be compared with those of analogous compounds [MnCl2(cyclam)]ClO4 and [Mn(CN)2(cyclam)]ClO4. text/html trans-Dichlorido(1,4,8,11-tetraazacyclotetradecane)manganese(III) tetrafluoridoborate text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m265 m266 http://scripts.iucr.org/cgi-bin/paper?hb5310 In the title coordination polymer, [FeCl2(C32H22N4)]n, the FeII atom lies on a crystallographic twofold axis and a distorted FeCl2N2 tetrahedral coordination geometry arises. The complete ligand is generated by crystallographic twofold symmetry, resulting in an infinite one-dimensional architecture along [101]. urn:issn:1600-5368 Li, H. Wei, Z. Gong, Q. Han, Q. 2010-02-06 doi:10.1107/S1600536810002837 International Union of Crystallography In the title coordination polymer, [FeCl2(C32H22N4)]n, the FeII atom lies on a crystallographic twofold axis and a distorted FeCl2N2 tetrahedral coordination geometry arises. The complete ligand is generated by crystallographic twofold symmetry, resulting in an infinite one-dimensional architecture along [101]. en In the title coordination polymer, [FeCl2(C32H22N4)]n, the FeII atom lies on a crystallographic twofold axis and a distorted FeCl2N2 tetrahedral coordination geometry arises. The complete ligand is generated by crystallographic twofold symmetry, resulting in an infinite one-dimensional architecture along [101]. text/html catena-Poly[[dichloridoiron(II)]-μ-4,4′′-bis(benzoimidazol-1-yl)-1,1′:4′,1′′-terphenyl] text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m267 m267 http://scripts.iucr.org/cgi-bin/paper?wm2302 The hydrothermally prepared title compound, [(Cd(C8H7N3)3]2[PMo12O40]·6H2O, is isotypic with its MnII analogue [Hao et al. (2010). Acta Cryst. E66, m231–m232]. The CdII cation is in a distorted octahedral environment, coordinated by six N atoms from three chelating 3-(2-pyridyl)-1H-pyrazole ligands. In the reduced heteropolyanion, two O atoms of the central PO4 group (\overline{1} symmetry) are equally disordered about an inversion centre. N—H...O and O—H...O hydrogen bonds contribute to the crystal packing. Compared with the MnII analogue, the Cd—N bond lengths are longer at 2.316 (7)–2.334 (6) Å, versus 2.224 (6)–2.283 (5) Å for Mn—N, whereas all other bond lengths and angles and the hydrogen-bonding motifs are very similar in the two structures. urn:issn:1600-5368 Hao, L. Wang, Y. Zhang, X. Chen, J. Zhang, X. 2010-02-06 doi:10.1107/S1600536810004307 International Union of Crystallography The hydrothermally prepared title compound, [(Cd(C8H7N3)3]2[PMo12O40]·6H2O, is isotypic with its MnII analogue [Hao et al. (2010). Acta Cryst. E66, m231–m232]. The CdII cation is in a distorted octahedral environment, coordinated by six N atoms from three chelating 3-(2-pyridyl)-1H-pyrazole ligands. In the reduced heteropolyanion, two O atoms of the central PO4 group (\overline{1} symmetry) are equally disordered about an inversion centre. N—H...O and O—H...O hydrogen bonds contribute to the crystal packing. Compared with the MnII analogue, the Cd—N bond lengths are longer at 2.316 (7)–2.334 (6) Å, versus 2.224 (6)–2.283 (5) Å for Mn—N, whereas all other bond lengths and angles and the hydrogen-bonding motifs are very similar in the two structures. en The hydrothermally prepared title compound, [(Cd(C8H7N3)3]2[PMo12O40]·6H2O, is isotypic with its MnII analogue [Hao et al. (2010). Acta Cryst. E66, m231–m232]. The CdII cation is in a distorted octahedral environment, coordinated by six N atoms from three chelating 3-(2-pyridyl)-1H-pyrazole ligands. In the reduced heteropolyanion, two O atoms of the central PO4 group (\overline{1} symmetry) are equally disordered about an inversion centre. N—H...O and O—H...O hydrogen bonds contribute to the crystal packing. Compared with the MnII analogue, the Cd—N bond lengths are longer at 2.316 (7)–2.334 (6) Å, versus 2.224 (6)–2.283 (5) Å for Mn—N, whereas all other bond lengths and angles and the hydrogen-bonding motifs are very similar in the two structures. text/html Bis{tris[3-(2-pyridyl)-1H-pyrazole]cadmium(II)} dodecamolybdo(V,VI)phosphate hexahydrate text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m268 m269 http://scripts.iucr.org/cgi-bin/paper?bt5171 In the crystal structure of the title compound, (C14H18N6O2)·[PtCl4], the cation and square-planar anion are located on special positions (on a twofold axis and an inversion centre, respectively). In the crystal structure, N—H...Cl hydrogen bonds lead to a staircase-like motif. The central ethane backbone of the cation is disordered over two positions of equal occupancy. urn:issn:1600-5368 Adarsh, N.N. Krishna Kumar, D. Dastidar, P. 2010-02-06 doi:10.1107/S1600536810004253 International Union of Crystallography In the crystal structure of the title compound, (C14H18N6O2)·[PtCl4], the cation and square-planar anion are located on special positions (on a twofold axis and an inversion centre, respectively). In the crystal structure, N—H...Cl hydrogen bonds lead to a staircase-like motif. The central ethane backbone of the cation is disordered over two positions of equal occupancy. en In the crystal structure of the title compound, (C14H18N6O2)·[PtCl4], the cation and square-planar anion are located on special positions (on a twofold axis and an inversion centre, respectively). In the crystal structure, N—H...Cl hydrogen bonds lead to a staircase-like motif. The central ethane backbone of the cation is disordered over two positions of equal occupancy. text/html 1,2-Ethanebis[ureido-2-(3-pyridinium)] tetrachloridoplatinate(II) text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m270 m270 http://scripts.iucr.org/cgi-bin/paper?bt5183 The tetranuclear title compound, [Cu2Ti2(C6H6NO6)2O(O2)2(H2O)10]·7H2O, lies about a twofold rotation axis that passes through the bridging oxide atom. The titanium atom is N,O,O′,O′′-chelated by the nitrilotriacetate and O,O′-chelated by the peroidxo group and is coordinated to the bridging O atom in an overall pentagonal-bipyramidal geometry. The O atom of one of the carboxylate –CO2 groups binds to the water-coordinated Cu atom, whose coordination polyhedron is an elongated octahedron. Adjacent tetranuclear molecules are linked through the coordinated and uncoordinated water molecules by O—H...O hydrogen bonds into a three-dimensional network. urn:issn:1600-5368 Xie, X.-H. Wang, B.-M. Ng, S.W. 2010-02-06 doi:10.1107/S1600536810004198 International Union of Crystallography The tetranuclear title compound, [Cu2Ti2(C6H6NO6)2O(O2)2(H2O)10]·7H2O, lies about a twofold rotation axis that passes through the bridging oxide atom. The titanium atom is N,O,O′,O′′-chelated by the nitrilotriacetate and O,O′-chelated by the peroidxo group and is coordinated to the bridging O atom in an overall pentagonal-bipyramidal geometry. The O atom of one of the carboxylate –CO2 groups binds to the water-coordinated Cu atom, whose coordination polyhedron is an elongated octahedron. Adjacent tetranuclear molecules are linked through the coordinated and uncoordinated water molecules by O—H...O hydrogen bonds into a three-dimensional network. en The tetranuclear title compound, [Cu2Ti2(C6H6NO6)2O(O2)2(H2O)10]·7H2O, lies about a twofold rotation axis that passes through the bridging oxide atom. The titanium atom is N,O,O′,O′′-chelated by the nitrilotriacetate and O,O′-chelated by the peroidxo group and is coordinated to the bridging O atom in an overall pentagonal-bipyramidal geometry. The O atom of one of the carboxylate –CO2 groups binds to the water-coordinated Cu atom, whose coordination polyhedron is an elongated octahedron. Adjacent tetranuclear molecules are linked through the coordinated and uncoordinated water molecules by O—H...O hydrogen bonds into a three-dimensional network. text/html Decaaqua-1κ5O,4κ5O-bis(μ-nitrilotriacetato)-1:2κ5O:N,O′,O′′,O′′′;3:4κ5N,O,O′,O′′:O′′′-μ-oxido-3:4κ2O:O-diperoxido-2κ2O,O′;3κ2O,O′-1,4-dicopper(II)-2,3-dititanium(IV) heptahydrate text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m271 m272 http://scripts.iucr.org/cgi-bin/paper?hy2276 In the title complex, {[Pb(C8H7O3)2(H2O)]·H2O}n, the PbII atom is seven-coordinated by six carboxylate O atoms from four different 2-hydroxyphenylacetate (2-dph) ligands and one water molecule, displaying a hemidirected irregular geometry, with the empty side of the metal ion capped by a benzene ring forming a Pb...π contact [Pb...centroid distance = 3.342 (2) Å]. One 2-dph ligand functions in a bridging mode and connects Pb ions into a linear chain. The crystal packing is governed by intra- and intermolecular O—H...O hydrogen bonds. urn:issn:1600-5368 Xiao, J.-X. Wu, X.-G. Qin, L. 2010-02-06 doi:10.1107/S1600536810004162 International Union of Crystallography In the title complex, {[Pb(C8H7O3)2(H2O)]·H2O}n, the PbII atom is seven-coordinated by six carboxylate O atoms from four different 2-hydroxyphenylacetate (2-dph) ligands and one water molecule, displaying a hemidirected irregular geometry, with the empty side of the metal ion capped by a benzene ring forming a Pb...π contact [Pb...centroid distance = 3.342 (2) Å]. One 2-dph ligand functions in a bridging mode and connects Pb ions into a linear chain. The crystal packing is governed by intra- and intermolecular O—H...O hydrogen bonds. en In the title complex, {[Pb(C8H7O3)2(H2O)]·H2O}n, the PbII atom is seven-coordinated by six carboxylate O atoms from four different 2-hydroxyphenylacetate (2-dph) ligands and one water molecule, displaying a hemidirected irregular geometry, with the empty side of the metal ion capped by a benzene ring forming a Pb...π contact [Pb...centroid distance = 3.342 (2) Å]. One 2-dph ligand functions in a bridging mode and connects Pb ions into a linear chain. The crystal packing is governed by intra- and intermolecular O—H...O hydrogen bonds. text/html catena-Poly[[aqua[(2-hydroxyphenyl)acetato-κ2O,O′]lead(II)]-μ3-[(2-hydroxyphenyl)acetato-κ4O:O,O′:O′] monohydrate] text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m273 m274 http://scripts.iucr.org/cgi-bin/paper?gw2075 The title compound, C18H27NO2, crystallizes as the enamine form with Z geometry. The β-enaminoester fragment forms a dihedral angle of 87.5 (1)° with the isopropylphenyl frame. The structure exhibits an intramolecular N—H...O hydrogen bond. In addition, in the crystal, molecules are linked by a centrosymmetric intermolecular N—H...O hydrogen bond. urn:issn:1600-5368 Amézquita-Valencia, M. Hernández-Ortega, S. Suárez-Ortiz, G.A. Cabrera, A. 2010-02-03 doi:10.1107/S1600536810003260 International Union of Crystallography The title compound, C18H27NO2, crystallizes as the enamine form with Z geometry. The β-enaminoester fragment forms a dihedral angle of 87.5 (1)° with the isopropylphenyl frame. The structure exhibits an intramolecular N—H...O hydrogen bond. In addition, in the crystal, molecules are linked by a centrosymmetric intermolecular N—H...O hydrogen bond. en The title compound, C18H27NO2, crystallizes as the enamine form with Z geometry. The β-enaminoester fragment forms a dihedral angle of 87.5 (1)° with the isopropylphenyl frame. The structure exhibits an intramolecular N—H...O hydrogen bond. In addition, in the crystal, molecules are linked by a centrosymmetric intermolecular N—H...O hydrogen bond. text/html (Z)-Ethyl 3-(2,6-diisopropylanilino)but-2-enoate text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online organic compounds o500 o500 http://scripts.iucr.org/cgi-bin/paper?bt5175 The title compound, C27H27N7O6, a Schiff base, was synthesized by the reaction of triethylenetetramine with 3-nitrobenzealdehyde. There are two independent molecules in the asymmetric unit. The central aromatic ring in one molecule makes dihedral angles of 23.99 (7) and 20.06 (6)° with the two terminal rings; for the second molecule, these angles are 26.14 (6) and 24.64 (6)°. urn:issn:1600-5368 Habibi, M.H. Abarghooei-Shirazi, N. Yamane, Y. Suzuki, T. 2010-02-03 doi:10.1107/S1600536810003168 International Union of Crystallography The title compound, C27H27N7O6, a Schiff base, was synthesized by the reaction of triethylenetetramine with 3-nitrobenzealdehyde. There are two independent molecules in the asymmetric unit. The central aromatic ring in one molecule makes dihedral angles of 23.99 (7) and 20.06 (6)° with the two terminal rings; for the second molecule, these angles are 26.14 (6) and 24.64 (6)°. en The title compound, C27H27N7O6, a Schiff base, was synthesized by the reaction of triethylenetetramine with 3-nitrobenzealdehyde. There are two independent molecules in the asymmetric unit. The central aromatic ring in one molecule makes dihedral angles of 23.99 (7) and 20.06 (6)° with the two terminal rings; for the second molecule, these angles are 26.14 (6) and 24.64 (6)°. text/html N,N′-Bis(3-nitrobenzylidene)-2,2′-[2-(3-nitrophenyl)imidazolidine-1,3-diyl]diethanamine text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online organic compounds o501 o501 http://scripts.iucr.org/cgi-bin/paper?nc2175 The alkylammonium chain of the dication in the title mitochondrially targeted (5-ammoniopentyl)triphenylphosphonium dibromide ethanol solvate, C23H28NP2+·2Br−·C2H6O, is almost planar (r.m.s deviation = 0.0716 Å for all non-H atoms) and in the extended form, maximizing the P...N distance [7.716 (2) Å]. The ions and solvent are linked within the crystal by N—H...Br, N—H...O and O—H...Br hydrogen-bonding interactions, forming C32(6) chains along the b axis, with secondary C—H...Br and C—H...O interactions cross-linking the chains. urn:issn:1600-5368 Evans, C. 2010-02-03 doi:10.1107/S1600536810003193 International Union of Crystallography The alkylammonium chain of the dication in the title mitochondrially targeted (5-ammoniopentyl)triphenylphosphonium dibromide ethanol solvate, C23H28NP2+·2Br−·C2H6O, is almost planar (r.m.s deviation = 0.0716 Å for all non-H atoms) and in the extended form, maximizing the P...N distance [7.716 (2) Å]. The ions and solvent are linked within the crystal by N—H...Br, N—H...O and O—H...Br hydrogen-bonding interactions, forming C32(6) chains along the b axis, with secondary C—H...Br and C—H...O interactions cross-linking the chains. en The alkylammonium chain of the dication in the title mitochondrially targeted (5-ammoniopentyl)triphenylphosphonium dibromide ethanol solvate, C23H28NP2+·2Br−·C2H6O, is almost planar (r.m.s deviation = 0.0716 Å for all non-H atoms) and in the extended form, maximizing the P...N distance [7.716 (2) Å]. The ions and solvent are linked within the crystal by N—H...Br, N—H...O and O—H...Br hydrogen-bonding interactions, forming C32(6) chains along the b axis, with secondary C—H...Br and C—H...O interactions cross-linking the chains. text/html (5-Ammoniopentyl)triphenylphosphonium dibromide ethanol solvate text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online organic compounds o502 o503 http://scripts.iucr.org/cgi-bin/paper?hg2637 The title molecule, C18H16N4S, adopts a U-shape with the aromatic groups lying syn and orientated in the same direction as the thiophene S atom. The conformation about each of the C=N bonds is E. Overall, the molecule is curved as seen in the dihedral angle of 30.26 (19)° formed between the terminal benzene rings. In the crystal, supramolecular chains along the c axis are formed by a combination of N—H...N hydrogen bonds and N—H...π interactions. urn:issn:1600-5368 Lima, G.M. de Harrison, W.T.A. Tiekink, E.R.T. Wardell, J.L. Wardell, S.M.S.V. 2010-02-03 doi:10.1107/S1600536810003302 International Union of Crystallography The title molecule, C18H16N4S, adopts a U-shape with the aromatic groups lying syn and orientated in the same direction as the thiophene S atom. The conformation about each of the C=N bonds is E. Overall, the molecule is curved as seen in the dihedral angle of 30.26 (19)° formed between the terminal benzene rings. In the crystal, supramolecular chains along the c axis are formed by a combination of N—H...N hydrogen bonds and N—H...π interactions. en The title molecule, C18H16N4S, adopts a U-shape with the aromatic groups lying syn and orientated in the same direction as the thiophene S atom. The conformation about each of the C=N bonds is E. Overall, the molecule is curved as seen in the dihedral angle of 30.26 (19)° formed between the terminal benzene rings. In the crystal, supramolecular chains along the c axis are formed by a combination of N—H...N hydrogen bonds and N—H...π interactions. text/html (E)-1-Phenyl-2-({5-[(1E)-(2-phenylhydrazin-1-ylidene)methyl]-2-thienyl}methylidene)hydrazine text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online organic compounds o504 o505 http://scripts.iucr.org/cgi-bin/paper?hb5319 The title molecule, also called 4-chloro-N,N-bis(trifluoromethanesulfonyl)aniline, C8H4ClF6NO4S2, has non-crystallographic twofold symmetry with the pseudo-axis aligned along the Cl—C...C—N backbone of the molecule: the SO2CF3 residues lie to either side of the benzene ring. In the crystal, the presence of C—H...O contacts lead to the formation of a sequence of 12-membered {...HC2NSO}2 synthons within a supramolecular chain aligned along [101]. urn:issn:1600-5368 Boechat, N. Santos Lages, A. dos Kover, W.B. Tiekink, E.R.T. Wardell, J.L. Wardell, S.M.S.V. 2010-02-03 doi:10.1107/S1600536810003326 International Union of Crystallography The title molecule, also called 4-chloro-N,N-bis(trifluoromethanesulfonyl)aniline, C8H4ClF6NO4S2, has non-crystallographic twofold symmetry with the pseudo-axis aligned along the Cl—C...C—N backbone of the molecule: the SO2CF3 residues lie to either side of the benzene ring. In the crystal, the presence of C—H...O contacts lead to the formation of a sequence of 12-membered {...HC2NSO}2 synthons within a supramolecular chain aligned along [101]. en The title molecule, also called 4-chloro-N,N-bis(trifluoromethanesulfonyl)aniline, C8H4ClF6NO4S2, has non-crystallographic twofold symmetry with the pseudo-axis aligned along the Cl—C...C—N backbone of the molecule: the SO2CF3 residues lie to either side of the benzene ring. In the crystal, the presence of C—H...O contacts lead to the formation of a sequence of 12-membered {...HC2NSO}2 synthons within a supramolecular chain aligned along [101]. text/html N-(4-Chlorophenyl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online organic compounds o506 o507 http://scripts.iucr.org/cgi-bin/paper?ng2706 The title compound, C18H16N2, crystallizes with one and a half independent molecules in the asymmetric unit, with the half-molecule being completed by crystallographic inversion symmetry. Both independent molecules are almost planar, with the non-H atoms exhibiting r.m.s. deviations from the least-squares molecular plane of 0.175 and 0.118 Å, respectively. urn:issn:1600-5368 Arshad, M.N. Bader, M.M. Pham, P.-T.T. Holman, K.T. 2010-02-03 doi:10.1107/S160053681000317X International Union of Crystallography The title compound, C18H16N2, crystallizes with one and a half independent molecules in the asymmetric unit, with the half-molecule being completed by crystallographic inversion symmetry. Both independent molecules are almost planar, with the non-H atoms exhibiting r.m.s. deviations from the least-squares molecular plane of 0.175 and 0.118 Å, respectively. en The title compound, C18H16N2, crystallizes with one and a half independent molecules in the asymmetric unit, with the half-molecule being completed by crystallographic inversion symmetry. Both independent molecules are almost planar, with the non-H atoms exhibiting r.m.s. deviations from the least-squares molecular plane of 0.175 and 0.118 Å, respectively. text/html (1E,3E,5E,7E)-4,4′-(Octa-1,3,5,7-tetraene-1,8-diyl)dipyridine text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online organic compounds o508 o508 http://scripts.iucr.org/cgi-bin/paper?om2314 The reaction of 1-naphthylmethylamine and hydrochloric acid in a 1:1 molar ratio resulted in the formation of the 1:1 proton-transfer compound, C11H12N+·Cl−. In the crystal, the ions are linked by N—H...Cl hydrogen bonds into a sheet pattern in the ab plane such that each Cl− ion is bonded to three NH groups from the naphthylmethylammonium ion. urn:issn:1600-5368 Salimi, A.R. Azizpoor Fard, M. Eshtiagh-Hosseini, H. Mmini, M. Khavasi, H.R. 2010-02-03 doi:10.1107/S160053681000334X International Union of Crystallography The reaction of 1-naphthylmethylamine and hydrochloric acid in a 1:1 molar ratio resulted in the formation of the 1:1 proton-transfer compound, C11H12N+·Cl−. In the crystal, the ions are linked by N—H...Cl hydrogen bonds into a sheet pattern in the ab plane such that each Cl− ion is bonded to three NH groups from the naphthylmethylammonium ion. en The reaction of 1-naphthylmethylamine and hydrochloric acid in a 1:1 molar ratio resulted in the formation of the 1:1 proton-transfer compound, C11H12N+·Cl−. In the crystal, the ions are linked by N—H...Cl hydrogen bonds into a sheet pattern in the ab plane such that each Cl− ion is bonded to three NH groups from the naphthylmethylammonium ion. text/html (1-Naphthylmethyl)ammonium chloride text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online organic compounds o509 o509 http://scripts.iucr.org/cgi-bin/paper?si2237 The title compound, C14H9F4NO2, is a Schiff base which adopts the phenol–imine tautomeric form in the solid state. The H atom is located on the hydroxy O atom rather than on the N atom. This H atom is involved in a strong intramolecular O—H...N hydrogen bond. The molecule is almost planar, the angle between the benzene rings being 2.14 (13)°. urn:issn:1600-5368 Bingöl Alpaslan, Y. Alpaslan, G. Ağar, A. Işık, Ş. 2010-02-03 doi:10.1107/S1600536810002989 International Union of Crystallography The title compound, C14H9F4NO2, is a Schiff base which adopts the phenol–imine tautomeric form in the solid state. The H atom is located on the hydroxy O atom rather than on the N atom. This H atom is involved in a strong intramolecular O—H...N hydrogen bond. The molecule is almost planar, the angle between the benzene rings being 2.14 (13)°. en The title compound, C14H9F4NO2, is a Schiff base which adopts the phenol–imine tautomeric form in the solid state. The H atom is located on the hydroxy O atom rather than on the N atom. This H atom is involved in a strong intramolecular O—H...N hydrogen bond. The molecule is almost planar, the angle between the benzene rings being 2.14 (13)°. text/html (E)-2-[(3-Fluorophenyl)iminomethyl]-4-(trifluoromethoxy)phenol text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online organic compounds o510 o510 http://scripts.iucr.org/cgi-bin/paper?sj2717 The title compound, C20H17NO5, was prepared by the reaction of 3-acetyl-2-oxo-2H-chromen-7-yl acetate with benzyloxyamine. The molecule adopts an E configuration with respect to the C=N double bond. The dihedral angles between the coumarin ring system, the phenyl ring and the C=N—O—C plane of the oxime unit are 35.83 (6), 35.8 (2) and 69.99 (15)°, respectively. In the crystal, a two-dimensional supramolecular network is assembled through weak intermolecular C—H...O hydrogen-bonding interactions. urn:issn:1600-5368 Wang, H. Xu, S. Zeng, Z. Zhang, Y. 2010-02-03 doi:10.1107/S1600536810003454 International Union of Crystallography The title compound, C20H17NO5, was prepared by the reaction of 3-acetyl-2-oxo-2H-chromen-7-yl acetate with benzyloxyamine. The molecule adopts an E configuration with respect to the C=N double bond. The dihedral angles between the coumarin ring system, the phenyl ring and the C=N—O—C plane of the oxime unit are 35.83 (6), 35.8 (2) and 69.99 (15)°, respectively. In the crystal, a two-dimensional supramolecular network is assembled through weak intermolecular C—H...O hydrogen-bonding interactions. en The title compound, C20H17NO5, was prepared by the reaction of 3-acetyl-2-oxo-2H-chromen-7-yl acetate with benzyloxyamine. The molecule adopts an E configuration with respect to the C=N double bond. The dihedral angles between the coumarin ring system, the phenyl ring and the C=N—O—C plane of the oxime unit are 35.83 (6), 35.8 (2) and 69.99 (15)°, respectively. In the crystal, a two-dimensional supramolecular network is assembled through weak intermolecular C—H...O hydrogen-bonding interactions. text/html 3-[(E)-1-(Benzyloxyimino)ethyl]-2-oxo-2H-chromen-7-yl acetate text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online organic compounds o511 o511 http://scripts.iucr.org/cgi-bin/paper?hg2634 The complete molecule of the title compound, C21H26N2O6, is generated by a crystallographic twofold axis and adopts a trans configuration with respect to the azomethine group. The two benzene rings are almost perpendicular to one another, making a dihedral angle of 89.53 (3)°. In the molecular structure, pairs of intramolecular O—H...N hydrogen bonds generate two six-membered rings. The crystal structure is further stabilized by intermolecular C—H...O hydrogen bonds, which link four adjacent molecules into a network structure. urn:issn:1600-5368 Wang, L. Sun, Y.-X. Tong, J.-F. 2010-02-03 doi:10.1107/S1600536810003430 International Union of Crystallography The complete molecule of the title compound, C21H26N2O6, is generated by a crystallographic twofold axis and adopts a trans configuration with respect to the azomethine group. The two benzene rings are almost perpendicular to one another, making a dihedral angle of 89.53 (3)°. In the molecular structure, pairs of intramolecular O—H...N hydrogen bonds generate two six-membered rings. The crystal structure is further stabilized by intermolecular C—H...O hydrogen bonds, which link four adjacent molecules into a network structure. en The complete molecule of the title compound, C21H26N2O6, is generated by a crystallographic twofold axis and adopts a trans configuration with respect to the azomethine group. The two benzene rings are almost perpendicular to one another, making a dihedral angle of 89.53 (3)°. In the molecular structure, pairs of intramolecular O—H...N hydrogen bonds generate two six-membered rings. The crystal structure is further stabilized by intermolecular C—H...O hydrogen bonds, which link four adjacent molecules into a network structure. text/html 6,6′-Diethoxy-2,2′-[propane-1,3-diyldioxybis(nitrilomethylidyne)]diphenol text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online organic compounds o512 o512 http://scripts.iucr.org/cgi-bin/paper?wn2374 The asymmetric unit of the title compound, C5H9N32+·2Cl−, contains two diprotonated 2,3-diaminopyridine cations and four chloride anions. In the crystal structure, the anions and cations are connected by intermolecular N—H...Cl and C—H...Cl hydrogen bonds, forming a three-dimensional network. The crystal structure is further stabilized by π–π interactions between pyridinium rings [centroid–centroid distance = 3.695 (1) Å]. urn:issn:1600-5368 Hemamalini, M. Fun, H.-K. 2010-02-03 doi:10.1107/S1600536810003624 International Union of Crystallography The asymmetric unit of the title compound, C5H9N32+·2Cl−, contains two diprotonated 2,3-diaminopyridine cations and four chloride anions. In the crystal structure, the anions and cations are connected by intermolecular N—H...Cl and C—H...Cl hydrogen bonds, forming a three-dimensional network. The crystal structure is further stabilized by π–π interactions between pyridinium rings [centroid–centroid distance = 3.695 (1) Å]. en The asymmetric unit of the title compound, C5H9N32+·2Cl−, contains two diprotonated 2,3-diaminopyridine cations and four chloride anions. In the crystal structure, the anions and cations are connected by intermolecular N—H...Cl and C—H...Cl hydrogen bonds, forming a three-dimensional network. The crystal structure is further stabilized by π–π interactions between pyridinium rings [centroid–centroid distance = 3.695 (1) Å]. text/html 2-Amino-3-ammoniopyridinium dichloride text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online organic compounds o513 o514 http://scripts.iucr.org/cgi-bin/paper?ng2723 In the title compound, C19H22N4O2, the tetrahydropyrimidine ring adopts an envelope conformation (with the N atom connected to the benzyl group representing the flap). This benzyl group occupies a quasi-axial position. The two benzyl groups lie over the tetrahydropyridimidine ring. The amino group is a hydrogen-bond donor to the nitro group. urn:issn:1600-5368 Kannan, M. Manivel, P. Sarathbabu, M. Sathishkumar, R. Surya Prakash Rao, H. Krishna, R. 2010-02-03 doi:10.1107/S160053681000348X International Union of Crystallography In the title compound, C19H22N4O2, the tetrahydropyrimidine ring adopts an envelope conformation (with the N atom connected to the benzyl group representing the flap). This benzyl group occupies a quasi-axial position. The two benzyl groups lie over the tetrahydropyridimidine ring. The amino group is a hydrogen-bond donor to the nitro group. en In the title compound, C19H22N4O2, the tetrahydropyrimidine ring adopts an envelope conformation (with the N atom connected to the benzyl group representing the flap). This benzyl group occupies a quasi-axial position. The two benzyl groups lie over the tetrahydropyridimidine ring. The amino group is a hydrogen-bond donor to the nitro group. text/html 3-Benzyl-6-benzylamino-1-methyl-5-nitro-1,2,3,4-tetrahydropyrimidine text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online organic compounds o515 o515 http://scripts.iucr.org/cgi-bin/paper?kp2248 In the title 1:1 adduct, C6H9N3·C7H7NO2, the crystal structure is stabilized by hydrogen bonds involving two different R22(8) motifs. One of them is formed by the interaction of 2-amino-4,6-dimethylpyrimidine (AMPY) with the carboxyl group of anthranilic acid (AA) through N—H...O and O—H...N hydrogen bonds, whereas the other is formed through the interaction of two centrosymmetrically related pyrimidines involving N—H...N hydrogen bonds. These two combined motifs form a heterotetramer. The heterotetramer sheets are stacked into three-dimensional network. urn:issn:1600-5368 Ebenezer, S. Muthiah, P.T. 2010-02-03 doi:10.1107/S1600536810003661 International Union of Crystallography In the title 1:1 adduct, C6H9N3·C7H7NO2, the crystal structure is stabilized by hydrogen bonds involving two different R22(8) motifs. One of them is formed by the interaction of 2-amino-4,6-dimethylpyrimidine (AMPY) with the carboxyl group of anthranilic acid (AA) through N—H...O and O—H...N hydrogen bonds, whereas the other is formed through the interaction of two centrosymmetrically related pyrimidines involving N—H...N hydrogen bonds. These two combined motifs form a heterotetramer. The heterotetramer sheets are stacked into three-dimensional network. en In the title 1:1 adduct, C6H9N3·C7H7NO2, the crystal structure is stabilized by hydrogen bonds involving two different R22(8) motifs. One of them is formed by the interaction of 2-amino-4,6-dimethylpyrimidine (AMPY) with the carboxyl group of anthranilic acid (AA) through N—H...O and O—H...N hydrogen bonds, whereas the other is formed through the interaction of two centrosymmetrically related pyrimidines involving N—H...N hydrogen bonds. These two combined motifs form a heterotetramer. The heterotetramer sheets are stacked into three-dimensional network. text/html 2-Amino-4,6-dimethylpyrimidine–anthranilic acid (1/1) text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online organic compounds o516 o516 http://scripts.iucr.org/cgi-bin/paper?dn2531 In the cation of the title compound, C14H13N2O+·Cl−, the two benzene rings are roughly parallel and are twisted slightly from each other by a dihedral angle of only 2.87 (1)°. In the crystal, weak intermolecular N—H...Cl and O—H...Cl hydrogen bonds link the cations and anions into chains extended along the b axis. urn:issn:1600-5368 Dai, J. Zheng, W.-N. 2010-02-03 doi:10.1107/S1600536810003521 International Union of Crystallography In the cation of the title compound, C14H13N2O+·Cl−, the two benzene rings are roughly parallel and are twisted slightly from each other by a dihedral angle of only 2.87 (1)°. In the crystal, weak intermolecular N—H...Cl and O—H...Cl hydrogen bonds link the cations and anions into chains extended along the b axis. en In the cation of the title compound, C14H13N2O+·Cl−, the two benzene rings are roughly parallel and are twisted slightly from each other by a dihedral angle of only 2.87 (1)°. In the crystal, weak intermolecular N—H...Cl and O—H...Cl hydrogen bonds link the cations and anions into chains extended along the b axis. text/html 3-Cyano-N-(2-hydroxybenzyl)anilinium chloride text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online organic compounds o517 o517 http://scripts.iucr.org/cgi-bin/paper?fl2286 In the title compound, C13H13Cl2N3OS, the thiazole and benzene rings are roughly parallel to one another in two layers [dihedral angle = 5.08 (2)°] because the N—C—C—N—C chain that links the two rings is folded [N—C—C—N torsion angle = 12.0 (2)°] rather than fully extended. An intramolecular N—H...N interaction occurs. In the crystal, weak intermolecular N—H...N and C—H...O interactions are present and π–π interactions are indicated by the short distances [3.507 (3)–3.665 (2) Å] between the centroids of the thiazole and benzene rings. urn:issn:1600-5368 Luo, J. Zhao, G.-L. Shao, H. Wang, Y.-L. Qu, B.-H. 2010-02-03 doi:10.1107/S1600536810003089 International Union of Crystallography In the title compound, C13H13Cl2N3OS, the thiazole and benzene rings are roughly parallel to one another in two layers [dihedral angle = 5.08 (2)°] because the N—C—C—N—C chain that links the two rings is folded [N—C—C—N torsion angle = 12.0 (2)°] rather than fully extended. An intramolecular N—H...N interaction occurs. In the crystal, weak intermolecular N—H...N and C—H...O interactions are present and π–π interactions are indicated by the short distances [3.507 (3)–3.665 (2) Å] between the centroids of the thiazole and benzene rings. en In the title compound, C13H13Cl2N3OS, the thiazole and benzene rings are roughly parallel to one another in two layers [dihedral angle = 5.08 (2)°] because the N—C—C—N—C chain that links the two rings is folded [N—C—C—N torsion angle = 12.0 (2)°] rather than fully extended. An intramolecular N—H...N interaction occurs. In the crystal, weak intermolecular N—H...N and C—H...O interactions are present and π–π interactions are indicated by the short distances [3.507 (3)–3.665 (2) Å] between the centroids of the thiazole and benzene rings. text/html 2-[(2,6-Dichlorobenzyl)amino]-N-(4-methylthiazol-2-yl)acetamide text 3 66 2010-02-03 Acta Crystallographica Section E: Structure Reports Online organic compounds o518 o518 http://scripts.iucr.org/cgi-bin/paper?cv2687 In the title compound, C21H28N2O4, the dihydropyridine ring adopts a flattened boat conformation. The mean plane of the dihydropyridine ring and the attached benzene ring form a dihedral angle of 85.1 (1) Å. One of two ethyl fragments is disordered between two conformations in a 0.67 (4):0.33 (4) ratio. In the crystal structure, molecules related by translation along the a axis are linked into chains via intermolecular N—H...O hydrogen bonds. urn:issn:1600-5368 Ji, X.-L. Sun, W.-B. Zhang, Q. Cao, Y.-P. Bai, M.-S. 2010-02-06 doi:10.1107/S1600536810003508 International Union of Crystallography In the title compound, C21H28N2O4, the dihydropyridine ring adopts a flattened boat conformation. The mean plane of the dihydropyridine ring and the attached benzene ring form a dihedral angle of 85.1 (1) Å. One of two ethyl fragments is disordered between two conformations in a 0.67 (4):0.33 (4) ratio. In the crystal structure, molecules related by translation along the a axis are linked into chains via intermolecular N—H...O hydrogen bonds. en In the title compound, C21H28N2O4, the dihydropyridine ring adopts a flattened boat conformation. The mean plane of the dihydropyridine ring and the attached benzene ring form a dihedral angle of 85.1 (1) Å. One of two ethyl fragments is disordered between two conformations in a 0.67 (4):0.33 (4) ratio. In the crystal structure, molecules related by translation along the a axis are linked into chains via intermolecular N—H...O hydrogen bonds. text/html Diethyl 4-[4-(dimethylamino)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o519 o519 http://scripts.iucr.org/cgi-bin/paper?ci5027 The title compound, C18H15N3O2, was prepared by the reaction of 2-methoxynaphthaldehyde with nicotinic acid hydrazide in methanol. The dihedral angle between the naphthalene ring system and the pyridine ring is 9.2 (3)°. An intramolecular C—H...N hydrogen bond is observed. In the crystal structure, molecules are linked into chains running along the c axis by intermolecular N—H...O hydrogen bonds. urn:issn:1600-5368 Li, C. Wang, P. Su, Y.-Q. 2010-02-06 doi:10.1107/S1600536810003843 International Union of Crystallography The title compound, C18H15N3O2, was prepared by the reaction of 2-methoxynaphthaldehyde with nicotinic acid hydrazide in methanol. The dihedral angle between the naphthalene ring system and the pyridine ring is 9.2 (3)°. An intramolecular C—H...N hydrogen bond is observed. In the crystal structure, molecules are linked into chains running along the c axis by intermolecular N—H...O hydrogen bonds. en The title compound, C18H15N3O2, was prepared by the reaction of 2-methoxynaphthaldehyde with nicotinic acid hydrazide in methanol. The dihedral angle between the naphthalene ring system and the pyridine ring is 9.2 (3)°. An intramolecular C—H...N hydrogen bond is observed. In the crystal structure, molecules are linked into chains running along the c axis by intermolecular N—H...O hydrogen bonds. text/html N′-(2-Methoxy-1-naphthylidene)nicotinohydrazide text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o520 o520 http://scripts.iucr.org/cgi-bin/paper?hb5323 Two independent but virtually identical molecules comprise the asymmetric unit of the title compound, C16H14ClN3. The molecules have a slightly curved shape owing to puckering in the six-membered C4N2 ring; the respective dihedral angles formed between the benzene rings are 12.64 (7) and 11.72 (7)°. In the crystal, layers sustained by a combination of N—H...N hydrogen bonding as well as C—H...N and C—H...π contacts are formed; these stack along [011] and are connected by further C—H...π contacts. urn:issn:1600-5368 Boechat, N. Santos Lages, A. dos Kover, W.B. Tiekink, E.R.T. Wardell, J.L. Wardell, S.M.S.V. 2010-02-06 doi:10.1107/S1600536810003818 International Union of Crystallography Two independent but virtually identical molecules comprise the asymmetric unit of the title compound, C16H14ClN3. The molecules have a slightly curved shape owing to puckering in the six-membered C4N2 ring; the respective dihedral angles formed between the benzene rings are 12.64 (7) and 11.72 (7)°. In the crystal, layers sustained by a combination of N—H...N hydrogen bonding as well as C—H...N and C—H...π contacts are formed; these stack along [011] and are connected by further C—H...π contacts. en Two independent but virtually identical molecules comprise the asymmetric unit of the title compound, C16H14ClN3. The molecules have a slightly curved shape owing to puckering in the six-membered C4N2 ring; the respective dihedral angles formed between the benzene rings are 12.64 (7) and 11.72 (7)°. In the crystal, layers sustained by a combination of N—H...N hydrogen bonding as well as C—H...N and C—H...π contacts are formed; these stack along [011] and are connected by further C—H...π contacts. text/html 2-Chloro-6,6-dimethyl-5,6-dihydroindazolo[2,3-c]quinazoline text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o521 o522 http://scripts.iucr.org/cgi-bin/paper?rk2189 In the title compound, C22H26O2, the cyclobutane ring is puckered, with a dihedral angle of 24.97 (9)° between the two C3 planes. In the crystal, intermolecular non-classical C—H...O interactions between the methylcyclobutyl CH group and the O atom of the phenoxy group are found. urn:issn:1600-5368 Koca, M. Kirilmiş, C. Arici, C. 2010-02-06 doi:10.1107/S1600536810003910 International Union of Crystallography In the title compound, C22H26O2, the cyclobutane ring is puckered, with a dihedral angle of 24.97 (9)° between the two C3 planes. In the crystal, intermolecular non-classical C—H...O interactions between the methylcyclobutyl CH group and the O atom of the phenoxy group are found. en In the title compound, C22H26O2, the cyclobutane ring is puckered, with a dihedral angle of 24.97 (9)° between the two C3 planes. In the crystal, intermolecular non-classical C—H...O interactions between the methylcyclobutyl CH group and the O atom of the phenoxy group are found. text/html 1-(3-Mesityl-3-methylcyclobutyl)-2-phenoxyethanone text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o523 o523 http://scripts.iucr.org/cgi-bin/paper?ds2019 In the title compound, CH6N3+·C7H6NO2−, the cation and anion lie on crystallographic mirror planes. The 4-aminobenzoate anion is almost in a planar conformation with a maximum deviation of 0.024 (2) Å for the N atom. The bond length in the deprotonated carboxyl group is intermediate between those of normal single and double Csp2=O bonds, indicating delocalization of the charge over both O atoms of the COO− group. In the crystal, N—H...O hydrogen bonds assemble the ions in layers propagating in the bc plane. This structure is very similar to that of guanidinium benzoate. urn:issn:1600-5368 Pereira Silva, P.S. Ramos Silva, M. Paixão, J.A. Matos Beja, A. 2010-02-06 doi:10.1107/S160053681000396X International Union of Crystallography In the title compound, CH6N3+·C7H6NO2−, the cation and anion lie on crystallographic mirror planes. The 4-aminobenzoate anion is almost in a planar conformation with a maximum deviation of 0.024 (2) Å for the N atom. The bond length in the deprotonated carboxyl group is intermediate between those of normal single and double Csp2=O bonds, indicating delocalization of the charge over both O atoms of the COO− group. In the crystal, N—H...O hydrogen bonds assemble the ions in layers propagating in the bc plane. This structure is very similar to that of guanidinium benzoate. en In the title compound, CH6N3+·C7H6NO2−, the cation and anion lie on crystallographic mirror planes. The 4-aminobenzoate anion is almost in a planar conformation with a maximum deviation of 0.024 (2) Å for the N atom. The bond length in the deprotonated carboxyl group is intermediate between those of normal single and double Csp2=O bonds, indicating delocalization of the charge over both O atoms of the COO− group. In the crystal, N—H...O hydrogen bonds assemble the ions in layers propagating in the bc plane. This structure is very similar to that of guanidinium benzoate. text/html Guanidinium 4-aminobenzoate text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o524 o524 http://scripts.iucr.org/cgi-bin/paper?lh2989 In the title compound, C13H21N3O6, the six-membered ring adopts a twist-boat conformation with the azide group in the bowsprit position. The azide group is disordered over two sets of sites in a 0.642 (10):0.358 (10) ratio. The crystal structure consists of O—H...O hydrogen-bonded trimer units. The absolute configuration was determined from the use of d-mannose as the starting material. urn:issn:1600-5368 Jenkinson, S.F. Lenagh-Snow, G.M.J. Izumori, K. Fleet, G.W.J. Watkin, D.J. Thompson, A.L. 2010-02-06 doi:10.1107/S1600536810003995 International Union of Crystallography In the title compound, C13H21N3O6, the six-membered ring adopts a twist-boat conformation with the azide group in the bowsprit position. The azide group is disordered over two sets of sites in a 0.642 (10):0.358 (10) ratio. The crystal structure consists of O—H...O hydrogen-bonded trimer units. The absolute configuration was determined from the use of d-mannose as the starting material. en In the title compound, C13H21N3O6, the six-membered ring adopts a twist-boat conformation with the azide group in the bowsprit position. The azide group is disordered over two sets of sites in a 0.642 (10):0.358 (10) ratio. The crystal structure consists of O—H...O hydrogen-bonded trimer units. The absolute configuration was determined from the use of d-mannose as the starting material. text/html 2-Azido-3,4;6,7-di-O-isopropylidene-α-d-glycero-d-talo-heptopyranose text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o525 o526 http://scripts.iucr.org/cgi-bin/paper?hg2633 The title compound, C26H27NO4S, with a thiophene ring fused to a quinoline ring, was synthesized via the condensation of dihydrothiophen-3(2H)-one 1,1-dioxide, 5,5-dimethyl-3-(phenylamino)cyclohex-2-enone and 3-methoxybenzaldehyde in refluxing ethanol. In the crystal structure, the thiophene dioxide ring and the pyridine ring adopt envelope conformations. The connection of the pyridine ring to the phenyl and benzene rings can be described by the C–C–C–C and C–N–C–C torsion angles of 45.5 (2) and 88.7 (2)°, respectively. The cyclohex-2-enone ring is in a half-chair conformation. The crystal packing is stabilized by non-classical intermolecular C—H...O hydrogen bonds with the carbonyl O and sulfone O atoms acting as acceptors. urn:issn:1600-5368 Wang, S.-H. Jiang, Y.-N. Zhang, J.-N. 2010-02-06 doi:10.1107/S1600536810003600 International Union of Crystallography The title compound, C26H27NO4S, with a thiophene ring fused to a quinoline ring, was synthesized via the condensation of dihydrothiophen-3(2H)-one 1,1-dioxide, 5,5-dimethyl-3-(phenylamino)cyclohex-2-enone and 3-methoxybenzaldehyde in refluxing ethanol. In the crystal structure, the thiophene dioxide ring and the pyridine ring adopt envelope conformations. The connection of the pyridine ring to the phenyl and benzene rings can be described by the C–C–C–C and C–N–C–C torsion angles of 45.5 (2) and 88.7 (2)°, respectively. The cyclohex-2-enone ring is in a half-chair conformation. The crystal packing is stabilized by non-classical intermolecular C—H...O hydrogen bonds with the carbonyl O and sulfone O atoms acting as acceptors. en The title compound, C26H27NO4S, with a thiophene ring fused to a quinoline ring, was synthesized via the condensation of dihydrothiophen-3(2H)-one 1,1-dioxide, 5,5-dimethyl-3-(phenylamino)cyclohex-2-enone and 3-methoxybenzaldehyde in refluxing ethanol. In the crystal structure, the thiophene dioxide ring and the pyridine ring adopt envelope conformations. The connection of the pyridine ring to the phenyl and benzene rings can be described by the C–C–C–C and C–N–C–C torsion angles of 45.5 (2) and 88.7 (2)°, respectively. The cyclohex-2-enone ring is in a half-chair conformation. The crystal packing is stabilized by non-classical intermolecular C—H...O hydrogen bonds with the carbonyl O and sulfone O atoms acting as acceptors. text/html 9-(3-Methoxyphenyl)-6,6-dimethyl-4-phenyl-2,3,5,6,7,9-hexahydrothieno[3,2-b]quinolin-8(4H)-one 1,1-dioxide text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o527 o527 http://scripts.iucr.org/cgi-bin/paper?bx2261 The molecule of the title compound, C18H19N3O, displays a trans configuration with respect to the C=N double bond. The dihedral angle between the planes of the two benzene rings is 2.62 (11)°. A strong intramolecular O—H...N hydrogen bond stabilizes the molecular conformation. urn:issn:1600-5368 Wang, X.-C. Xu, H. Qian, K. 2010-02-06 doi:10.1107/S160053681000111X International Union of Crystallography The molecule of the title compound, C18H19N3O, displays a trans configuration with respect to the C=N double bond. The dihedral angle between the planes of the two benzene rings is 2.62 (11)°. A strong intramolecular O—H...N hydrogen bond stabilizes the molecular conformation. en The molecule of the title compound, C18H19N3O, displays a trans configuration with respect to the C=N double bond. The dihedral angle between the planes of the two benzene rings is 2.62 (11)°. A strong intramolecular O—H...N hydrogen bond stabilizes the molecular conformation. text/html (E)-2-[4-(Diethylamino)-2-hydroxybenzylideneamino]benzonitrile text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o528 o528 http://scripts.iucr.org/cgi-bin/paper?tk2623 The title compound, C22H28N2O6, crystallizes with four half-molecules in the asymmetric unit: each molecule is located about a crystallographic inversion centre. The central methylene groups of two molecules are disordered over two sets of equally occupied sites. The crystal packing is characterized by sheets of molecules parallel to (1\overline{1}4). urn:issn:1600-5368 Akhter, T. Siddiqi, H.M. Akhter, Z. Bolte, M. 2010-02-06 doi:10.1107/S1600536810003855 International Union of Crystallography The title compound, C22H28N2O6, crystallizes with four half-molecules in the asymmetric unit: each molecule is located about a crystallographic inversion centre. The central methylene groups of two molecules are disordered over two sets of equally occupied sites. The crystal packing is characterized by sheets of molecules parallel to (1\overline{1}4). en The title compound, C22H28N2O6, crystallizes with four half-molecules in the asymmetric unit: each molecule is located about a crystallographic inversion centre. The central methylene groups of two molecules are disordered over two sets of equally occupied sites. The crystal packing is characterized by sheets of molecules parallel to (1\overline{1}4). text/html 1,10-Bis(4-nitrophenoxy)decane text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o529 o529 http://scripts.iucr.org/cgi-bin/paper?dn2533 In the structure of the title compound, C9H8N2O, the amide group is twisted by a dihedral angle of 21.86 (7)° with respect to the benzene ring, while the planes of the benzene ring and cyanomethyl group form a dihedral angle of 53.13 (11)°. In the crystal structure, molecules are linked via N—H...O hydrogen bonds, forming a chain running parallel to the a axis. urn:issn:1600-5368 Aouine, Y. Alami, A. El Hallaoui, A. Elachqar, A. Zouihri, H. 2010-02-06 doi:10.1107/S1600536810003557 International Union of Crystallography In the structure of the title compound, C9H8N2O, the amide group is twisted by a dihedral angle of 21.86 (7)° with respect to the benzene ring, while the planes of the benzene ring and cyanomethyl group form a dihedral angle of 53.13 (11)°. In the crystal structure, molecules are linked via N—H...O hydrogen bonds, forming a chain running parallel to the a axis. en In the structure of the title compound, C9H8N2O, the amide group is twisted by a dihedral angle of 21.86 (7)° with respect to the benzene ring, while the planes of the benzene ring and cyanomethyl group form a dihedral angle of 53.13 (11)°. In the crystal structure, molecules are linked via N—H...O hydrogen bonds, forming a chain running parallel to the a axis. text/html N-(Cyanomethyl)benzamide text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o530 o530 http://scripts.iucr.org/cgi-bin/paper?ez2199 The structure of the title compound, C18H10N2S3, consists of a central thiophene ring and two terminal thiazole rings. The two S atoms of the thiazole rings are trans to the thiophene S atom sulfur. The thiazole rings are approximately coplanar with the thiophene ring, with dihedral angles of 6.23 (11) and 4.81 (11)° between them. In the crystal, zigzag chains are formed along [010] by weak C—H...N interactions. urn:issn:1600-5368 Potgieter, K. Mayer, P. Hosten, E. Gerber, T.I.A. 2010-02-06 doi:10.1107/S1600536810004009 International Union of Crystallography The structure of the title compound, C18H10N2S3, consists of a central thiophene ring and two terminal thiazole rings. The two S atoms of the thiazole rings are trans to the thiophene S atom sulfur. The thiazole rings are approximately coplanar with the thiophene ring, with dihedral angles of 6.23 (11) and 4.81 (11)° between them. In the crystal, zigzag chains are formed along [010] by weak C—H...N interactions. en The structure of the title compound, C18H10N2S3, consists of a central thiophene ring and two terminal thiazole rings. The two S atoms of the thiazole rings are trans to the thiophene S atom sulfur. The thiazole rings are approximately coplanar with the thiophene ring, with dihedral angles of 6.23 (11) and 4.81 (11)° between them. In the crystal, zigzag chains are formed along [010] by weak C—H...N interactions. text/html 2-[5-(Benzo[d]thiazol-2-yl)thiophen-2-yl]benzo[d]thiazole text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o531 o531 http://scripts.iucr.org/cgi-bin/paper?hg2643 The title compound, C15H14ClF3N4, was synthesized from 3,6-dichloropyridazine and 1-[3-(trifluoromethyl)phenyl]piperazine. The piperazine ring is flanked by 3-chloropyridazine and 3-trifluoromethylphenyl rings and adopts a chair conformation, whereas the 3-chloropyridazine and 3-trifluoromethylphenyl rings are planar, with maximum deviations of 0.0069 (13) and 0.0133 (14) Å, respectively. The crystal structure is stabilized by weak intermolecular C—H...N hydrogen-bond interactions. urn:issn:1600-5368 Arslan, H. Utku, S. Hardcastle, K.I. Gökçe, M. Lense, S. 2010-02-06 doi:10.1107/S1600536810004137 International Union of Crystallography The title compound, C15H14ClF3N4, was synthesized from 3,6-dichloropyridazine and 1-[3-(trifluoromethyl)phenyl]piperazine. The piperazine ring is flanked by 3-chloropyridazine and 3-trifluoromethylphenyl rings and adopts a chair conformation, whereas the 3-chloropyridazine and 3-trifluoromethylphenyl rings are planar, with maximum deviations of 0.0069 (13) and 0.0133 (14) Å, respectively. The crystal structure is stabilized by weak intermolecular C—H...N hydrogen-bond interactions. en The title compound, C15H14ClF3N4, was synthesized from 3,6-dichloropyridazine and 1-[3-(trifluoromethyl)phenyl]piperazine. The piperazine ring is flanked by 3-chloropyridazine and 3-trifluoromethylphenyl rings and adopts a chair conformation, whereas the 3-chloropyridazine and 3-trifluoromethylphenyl rings are planar, with maximum deviations of 0.0069 (13) and 0.0133 (14) Å, respectively. The crystal structure is stabilized by weak intermolecular C—H...N hydrogen-bond interactions. text/html 3-Chloro-6-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}pyridazine text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o532 o532 http://scripts.iucr.org/cgi-bin/paper?hg2641 The title compound, C15H12FNO, was prepared by the reaction of cinnamoyl chloride with 4-fluoroaniline and crystallizes with two molecules A and B in the asymmetric unit. The two unique molecules are closely similar and overlay with an r.m.s. deviation of 0.0819 Å. The fluorobenzene and phenyl rings are inclined to one another at 73.89 (7) and 79.46 (7)°, respectively, in molecules A and B. The amide C—N—C(O)—C portions of the molecules are planar (r.m.s. deviations = 0.035 and 0.028 Å) and are inclined at 45.51 (9) and 47.71 (9), respectively, to the fluorobenzene rings in molecules A and B. The 2-fluoroacetamide units and the benzene rings each adopt E configurations with respect to the C=C bonds. In the crystal structure, intermolecular N—H...O hydrogen bonds augmented by weak C—H...π interactions link molecules into rows in a head-to-tail fashion along a. Additional weak C—H...O contacts further stabilize the packing, forming a three-dimensional network stacked down a. urn:issn:1600-5368 Saeed, A. Khera, R.A. Simpson, J. 2010-02-06 doi:10.1107/S1600536810003867 International Union of Crystallography The title compound, C15H12FNO, was prepared by the reaction of cinnamoyl chloride with 4-fluoroaniline and crystallizes with two molecules A and B in the asymmetric unit. The two unique molecules are closely similar and overlay with an r.m.s. deviation of 0.0819 Å. The fluorobenzene and phenyl rings are inclined to one another at 73.89 (7) and 79.46 (7)°, respectively, in molecules A and B. The amide C—N—C(O)—C portions of the molecules are planar (r.m.s. deviations = 0.035 and 0.028 Å) and are inclined at 45.51 (9) and 47.71 (9), respectively, to the fluorobenzene rings in molecules A and B. The 2-fluoroacetamide units and the benzene rings each adopt E configurations with respect to the C=C bonds. In the crystal structure, intermolecular N—H...O hydrogen bonds augmented by weak C—H...π interactions link molecules into rows in a head-to-tail fashion along a. Additional weak C—H...O contacts further stabilize the packing, forming a three-dimensional network stacked down a. en The title compound, C15H12FNO, was prepared by the reaction of cinnamoyl chloride with 4-fluoroaniline and crystallizes with two molecules A and B in the asymmetric unit. The two unique molecules are closely similar and overlay with an r.m.s. deviation of 0.0819 Å. The fluorobenzene and phenyl rings are inclined to one another at 73.89 (7) and 79.46 (7)°, respectively, in molecules A and B. The amide C—N—C(O)—C portions of the molecules are planar (r.m.s. deviations = 0.035 and 0.028 Å) and are inclined at 45.51 (9) and 47.71 (9), respectively, to the fluorobenzene rings in molecules A and B. The 2-fluoroacetamide units and the benzene rings each adopt E configurations with respect to the C=C bonds. In the crystal structure, intermolecular N—H...O hydrogen bonds augmented by weak C—H...π interactions link molecules into rows in a head-to-tail fashion along a. Additional weak C—H...O contacts further stabilize the packing, forming a three-dimensional network stacked down a. text/html N-(2-Fluorophenyl)cinnamamide text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o533 o534 http://scripts.iucr.org/cgi-bin/paper?hb5321 In the title compound, 2C8H12N+·H2P2O72−, the complete dihydrogendiphosphate anion is generated by crystallographic twofold symmetry, with the bridging O atom lying on the rotation axis [P—O—P = 135.50 (9)°]. In the crystal, the 2,3-xylidinium cations are anchored between ribbons formed by the H2P2O7 entities. Crystal cohesion and stability are supported by electrostatic interactions which, together with N—H...O and O—H...O hydrogen bonds, build up a three-dimensional network. urn:issn:1600-5368 Marouani, H. Elmi, L. Rzaigui, M. Al-Deyab, S.S. 2010-02-06 doi:10.1107/S1600536810004149 International Union of Crystallography In the title compound, 2C8H12N+·H2P2O72−, the complete dihydrogendiphosphate anion is generated by crystallographic twofold symmetry, with the bridging O atom lying on the rotation axis [P—O—P = 135.50 (9)°]. In the crystal, the 2,3-xylidinium cations are anchored between ribbons formed by the H2P2O7 entities. Crystal cohesion and stability are supported by electrostatic interactions which, together with N—H...O and O—H...O hydrogen bonds, build up a three-dimensional network. en In the title compound, 2C8H12N+·H2P2O72−, the complete dihydrogendiphosphate anion is generated by crystallographic twofold symmetry, with the bridging O atom lying on the rotation axis [P—O—P = 135.50 (9)°]. In the crystal, the 2,3-xylidinium cations are anchored between ribbons formed by the H2P2O7 entities. Crystal cohesion and stability are supported by electrostatic interactions which, together with N—H...O and O—H...O hydrogen bonds, build up a three-dimensional network. text/html Bis(2,3-dimethylanilinium) dihydrogendiphosphate text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o535 o535 http://scripts.iucr.org/cgi-bin/paper?cv2692 In the title compound, C10H9NO2, the isoxazole and phenyl rings form a dihedral angle of 25.82 (3)°. In the crystal, intermolecular O—H...O hydrogen bonds link the molecules into ribbons propagating along [001]. The crystal packing is further stabilized by weak C—H...O and C—H...N interactions. urn:issn:1600-5368 Yin, L. Zhao, G.-L. Jia, J. Meng, Q.-Y. Wang, J. 2010-02-06 doi:10.1107/S1600536810003417 International Union of Crystallography In the title compound, C10H9NO2, the isoxazole and phenyl rings form a dihedral angle of 25.82 (3)°. In the crystal, intermolecular O—H...O hydrogen bonds link the molecules into ribbons propagating along [001]. The crystal packing is further stabilized by weak C—H...O and C—H...N interactions. en In the title compound, C10H9NO2, the isoxazole and phenyl rings form a dihedral angle of 25.82 (3)°. In the crystal, intermolecular O—H...O hydrogen bonds link the molecules into ribbons propagating along [001]. The crystal packing is further stabilized by weak C—H...O and C—H...N interactions. text/html (3-Phenylisoxazol-5-yl)methanol text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o536 o536 http://scripts.iucr.org/cgi-bin/paper?xu2715 In the crystal structure of the title compound, C12H13N6+·ClO4−, the cation, located about an inversion center, is monoprotonated, and one H atom is disordered over two sites on N atoms of the two triazole rings, each with an occupancy factor of 0.5. The perchlorate anion has C2 symmetry, the Cl atom and one O atom lying on the twofold rotation axis; the anion is thus disordered over two sites of equal occupancy. In the cation, the triazole ring makes a dihedral angle of 84.75 (7)° with the plane of the benzene ring. In the crystal, intermolecular N—H...N hydrogen bonding between the triazole and triazolium rings links the cations into a wave-like supramolecular chain. Weak intermolecular C—H...N and C—H...O hydrogen bonding is also present. urn:issn:1600-5368 Hu, Z.-J. Guo, X.-K. Xu, H. He, M.-Y. Geng, L. 2010-02-06 doi:10.1107/S1600536810002618 International Union of Crystallography In the crystal structure of the title compound, C12H13N6+·ClO4−, the cation, located about an inversion center, is monoprotonated, and one H atom is disordered over two sites on N atoms of the two triazole rings, each with an occupancy factor of 0.5. The perchlorate anion has C2 symmetry, the Cl atom and one O atom lying on the twofold rotation axis; the anion is thus disordered over two sites of equal occupancy. In the cation, the triazole ring makes a dihedral angle of 84.75 (7)° with the plane of the benzene ring. In the crystal, intermolecular N—H...N hydrogen bonding between the triazole and triazolium rings links the cations into a wave-like supramolecular chain. Weak intermolecular C—H...N and C—H...O hydrogen bonding is also present. en In the crystal structure of the title compound, C12H13N6+·ClO4−, the cation, located about an inversion center, is monoprotonated, and one H atom is disordered over two sites on N atoms of the two triazole rings, each with an occupancy factor of 0.5. The perchlorate anion has C2 symmetry, the Cl atom and one O atom lying on the twofold rotation axis; the anion is thus disordered over two sites of equal occupancy. In the cation, the triazole ring makes a dihedral angle of 84.75 (7)° with the plane of the benzene ring. In the crystal, intermolecular N—H...N hydrogen bonding between the triazole and triazolium rings links the cations into a wave-like supramolecular chain. Weak intermolecular C—H...N and C—H...O hydrogen bonding is also present. text/html 1-{4-[(1H-1,2,4-Triazol-1-yl)methyl]benzyl}-1H-1,2,4-triazol-4-ium perchlorate text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o537 o537 http://scripts.iucr.org/cgi-bin/paper?pk2222 In the title compound, C18H17Cl2NO4, an oxidation product of felodipine, the dihedral angle between the benzene and pyridine rings is 75.3 (4)°. The crystal structure is stabilized by intermolecular C—H...O interactions. urn:issn:1600-5368 Luo, J. Chen, H. Wang, Q.-F. Liu, H.-J. 2010-02-06 doi:10.1107/S1600536810003235 International Union of Crystallography In the title compound, C18H17Cl2NO4, an oxidation product of felodipine, the dihedral angle between the benzene and pyridine rings is 75.3 (4)°. The crystal structure is stabilized by intermolecular C—H...O interactions. en In the title compound, C18H17Cl2NO4, an oxidation product of felodipine, the dihedral angle between the benzene and pyridine rings is 75.3 (4)°. The crystal structure is stabilized by intermolecular C—H...O interactions. text/html 3-Ethyl 5-methyl 4-(2,3-dichlorophenyl)-2,6-dimethylpyridine-3,5-dicarboxylate text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o538 o538 http://scripts.iucr.org/cgi-bin/paper?lh2982 In the title compound, C24H24N2O4·H2O, the dihedral angles between the central benzene ring and the two outer benzene rings of the Schiff base are 65.06 (9) and 3.02 (9)°. Strong intramolecular O—H...N hydrogen bonds generate S(6) ring motifs. The H atoms of the water molecule act as donors in the formation of bifurcated O—H...(O,O) intermolecular hydrogen bonds with the O atoms of the hydroxy and methoxy groups with R12(5) ring motifs; these may influence the molecular conformation. urn:issn:1600-5368 Kargar, H. Kia, R. Ullah Khan, I. Sahraei, A. 2010-02-06 doi:10.1107/S1600536810002916 International Union of Crystallography In the title compound, C24H24N2O4·H2O, the dihedral angles between the central benzene ring and the two outer benzene rings of the Schiff base are 65.06 (9) and 3.02 (9)°. Strong intramolecular O—H...N hydrogen bonds generate S(6) ring motifs. The H atoms of the water molecule act as donors in the formation of bifurcated O—H...(O,O) intermolecular hydrogen bonds with the O atoms of the hydroxy and methoxy groups with R12(5) ring motifs; these may influence the molecular conformation. en In the title compound, C24H24N2O4·H2O, the dihedral angles between the central benzene ring and the two outer benzene rings of the Schiff base are 65.06 (9) and 3.02 (9)°. Strong intramolecular O—H...N hydrogen bonds generate S(6) ring motifs. The H atoms of the water molecule act as donors in the formation of bifurcated O—H...(O,O) intermolecular hydrogen bonds with the O atoms of the hydroxy and methoxy groups with R12(5) ring motifs; these may influence the molecular conformation. text/html 6,6′-Dimethoxy-2,2′-[4,5-dimethyl-o-phenylenebis(nitrilomethylidyne)]diphenol monohydrate text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o539 o539 http://scripts.iucr.org/cgi-bin/paper?hg2642 The title benzene hemisolvate, C17H18N2O3·0.5C6H6, features an essentially planar (the r.m.s. deviation of the non-H atoms, excluding methyl-C, is 0.071 Å) diazo molecule with an E conformation about the N=N bond, and a half-molecule of benzene disposed about a centre of inversion. The dihedral angle formed between the benzene rings of the diazo molecule is 7.69 (12)°. In the crystal, centrosymmetrically related dimers associate via the eight-membered carboxylic acid dimer synthon, {...HOC(=O)}2, and these are connected into a supramolecular chain along the b axis via C—H...O contacts. urn:issn:1600-5368 Basu Baul, T.S. Paul, A. Tiekink, E.R.T. 2010-02-06 doi:10.1107/S1600536810003880 International Union of Crystallography The title benzene hemisolvate, C17H18N2O3·0.5C6H6, features an essentially planar (the r.m.s. deviation of the non-H atoms, excluding methyl-C, is 0.071 Å) diazo molecule with an E conformation about the N=N bond, and a half-molecule of benzene disposed about a centre of inversion. The dihedral angle formed between the benzene rings of the diazo molecule is 7.69 (12)°. In the crystal, centrosymmetrically related dimers associate via the eight-membered carboxylic acid dimer synthon, {...HOC(=O)}2, and these are connected into a supramolecular chain along the b axis via C—H...O contacts. en The title benzene hemisolvate, C17H18N2O3·0.5C6H6, features an essentially planar (the r.m.s. deviation of the non-H atoms, excluding methyl-C, is 0.071 Å) diazo molecule with an E conformation about the N=N bond, and a half-molecule of benzene disposed about a centre of inversion. The dihedral angle formed between the benzene rings of the diazo molecule is 7.69 (12)°. In the crystal, centrosymmetrically related dimers associate via the eight-membered carboxylic acid dimer synthon, {...HOC(=O)}2, and these are connected into a supramolecular chain along the b axis via C—H...O contacts. text/html 4-[(E)-(5-tert-Butyl-2-hydroxyphenyl)diazenyl]benzoic acid benzene hemisolvate text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o540 o540 http://scripts.iucr.org/cgi-bin/paper?bv2133 In the title compound, C11H14N2O5S, the amide O atom acts as a hydrogen-bond acceptor from a carboxylate O atom and a secondary amino N atom. In addition, one of the sulfonyl O atoms and the carbonyl O atom of the carboxyl group also form hydrogen bonds with the primary amido N atom. These intermolecular hydrogen-bonding interactions give rise to a layer structure, with the layers parallel to the ac plane. urn:issn:1600-5368 Arshad, M.N. Mubashar-ur-Rehman, H. Khan, I.U. Shafiq, M. Lo, K.M. 2010-02-06 doi:10.1107/S1600536810004034 International Union of Crystallography In the title compound, C11H14N2O5S, the amide O atom acts as a hydrogen-bond acceptor from a carboxylate O atom and a secondary amino N atom. In addition, one of the sulfonyl O atoms and the carbonyl O atom of the carboxyl group also form hydrogen bonds with the primary amido N atom. These intermolecular hydrogen-bonding interactions give rise to a layer structure, with the layers parallel to the ac plane. en In the title compound, C11H14N2O5S, the amide O atom acts as a hydrogen-bond acceptor from a carboxylate O atom and a secondary amino N atom. In addition, one of the sulfonyl O atoms and the carbonyl O atom of the carboxyl group also form hydrogen bonds with the primary amido N atom. These intermolecular hydrogen-bonding interactions give rise to a layer structure, with the layers parallel to the ac plane. text/html N-(p-Tolylsulfonyl)-l-asparagine text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o541 o541 http://scripts.iucr.org/cgi-bin/paper?ci5028 The title compound, C14H13N3O2, was prepared by the reaction of 2-methoxybenzyaldehyde with nicotinic acid hydrazide in methanol. The dihedral angle between the benzene and pyridine rings is 5.9 (3)°. In the crystal structure, molecules are linked by intermolecular N—H...O hydrogen bonds, leading to the formation of chains along the c axis; adjacent chains are linked via C—H...O and C—H...N hydrogen bonds. urn:issn:1600-5368 Wang, P. Li, C. Su, Y.-Q. 2010-02-06 doi:10.1107/S1600536810003831 International Union of Crystallography The title compound, C14H13N3O2, was prepared by the reaction of 2-methoxybenzyaldehyde with nicotinic acid hydrazide in methanol. The dihedral angle between the benzene and pyridine rings is 5.9 (3)°. In the crystal structure, molecules are linked by intermolecular N—H...O hydrogen bonds, leading to the formation of chains along the c axis; adjacent chains are linked via C—H...O and C—H...N hydrogen bonds. en The title compound, C14H13N3O2, was prepared by the reaction of 2-methoxybenzyaldehyde with nicotinic acid hydrazide in methanol. The dihedral angle between the benzene and pyridine rings is 5.9 (3)°. In the crystal structure, molecules are linked by intermolecular N—H...O hydrogen bonds, leading to the formation of chains along the c axis; adjacent chains are linked via C—H...O and C—H...N hydrogen bonds. text/html N′-(2-Methoxybenzylidene)nicotinohydrazide text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o542 o542 http://scripts.iucr.org/cgi-bin/paper?fk2012 In the title compound, C16H13FO2S, the O atom and the 4-fluorophenyl group of the 4-fluorophenylsulfinyl substituent are located on opposite sides of the plane through the benzofuran fragment; the 4-fluorophenyl ring is nearly perpendicular to this plane, making a dihedral angle of 87.41 (3). The crystal structure exhibits a weak intermolecular C—H...O hydrogen bond. urn:issn:1600-5368 Choi, H.D. Seo, P.J. Son, B.W. Lee, U. 2010-02-06 doi:10.1107/S1600536810003740 International Union of Crystallography In the title compound, C16H13FO2S, the O atom and the 4-fluorophenyl group of the 4-fluorophenylsulfinyl substituent are located on opposite sides of the plane through the benzofuran fragment; the 4-fluorophenyl ring is nearly perpendicular to this plane, making a dihedral angle of 87.41 (3). The crystal structure exhibits a weak intermolecular C—H...O hydrogen bond. en In the title compound, C16H13FO2S, the O atom and the 4-fluorophenyl group of the 4-fluorophenylsulfinyl substituent are located on opposite sides of the plane through the benzofuran fragment; the 4-fluorophenyl ring is nearly perpendicular to this plane, making a dihedral angle of 87.41 (3). The crystal structure exhibits a weak intermolecular C—H...O hydrogen bond. text/html 3-(4-Fluorophenylsulfinyl)-2,5-dimethyl-1-benzofuran text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o543 o543 http://scripts.iucr.org/cgi-bin/paper?hg2638 The title compound, C13H13N5O, crystallizes with two molecules in the asymmetric unit. The crystal structure is stabilized by intramolecular N—H...N and N—H...O hydrogen bonds. The dihedral angles between the pyrazine ring and the 4-aminolphenyl ring are 2.5 (1) and 6.5 (1)° in the two molecules. urn:issn:1600-5368 Xing, Z.-Y. Yu, D.-C. Li, L.-J. Liu, H.-Y. Zhang, J.-F. 2010-02-06 doi:10.1107/S1600536810004083 International Union of Crystallography The title compound, C13H13N5O, crystallizes with two molecules in the asymmetric unit. The crystal structure is stabilized by intramolecular N—H...N and N—H...O hydrogen bonds. The dihedral angles between the pyrazine ring and the 4-aminolphenyl ring are 2.5 (1) and 6.5 (1)° in the two molecules. en The title compound, C13H13N5O, crystallizes with two molecules in the asymmetric unit. The crystal structure is stabilized by intramolecular N—H...N and N—H...O hydrogen bonds. The dihedral angles between the pyrazine ring and the 4-aminolphenyl ring are 2.5 (1) and 6.5 (1)° in the two molecules. text/html N′-[1-(4-Aminophenyl)ethylidene]pyrazine-2-carbohydrazide text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o544 o544 http://scripts.iucr.org/cgi-bin/paper?hb5322 The title compound, C21H21Cl2NO, exists in a twin-chair conformation with an equatorial orientation of the 4-chlorophenyl groups on both sides of the secondary amino group; the dihedral angle between the 4-chlorophenyl rings is 36.58 (2)°. The crystal packing is stabilized by an intermolecular N—H...O hydrogen bond and a weak Cl...Cl [3.4331 (9) Å] interaction. urn:issn:1600-5368 Parthiban, P. Ramkumar, V. Jeong, Y.T. 2010-02-06 doi:10.1107/S1600536810004095 International Union of Crystallography The title compound, C21H21Cl2NO, exists in a twin-chair conformation with an equatorial orientation of the 4-chlorophenyl groups on both sides of the secondary amino group; the dihedral angle between the 4-chlorophenyl rings is 36.58 (2)°. The crystal packing is stabilized by an intermolecular N—H...O hydrogen bond and a weak Cl...Cl [3.4331 (9) Å] interaction. en The title compound, C21H21Cl2NO, exists in a twin-chair conformation with an equatorial orientation of the 4-chlorophenyl groups on both sides of the secondary amino group; the dihedral angle between the 4-chlorophenyl rings is 36.58 (2)°. The crystal packing is stabilized by an intermolecular N—H...O hydrogen bond and a weak Cl...Cl [3.4331 (9) Å] interaction. text/html 2,4-Bis(4-chlorophenyl)-1-methyl-3-azabicyclo[3.3.1]nonan-9-one text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o545 o545 http://scripts.iucr.org/cgi-bin/paper?bg2325 The title compound, C10H8N2·2C7H5NO4,was obtained unintentionally as the harvested product of the hydrothermal reaction between Co(OAc)2·4H2O and 4,4′-bipyridine in the presence of 3-nitrophthalic acid. In the reaction, 3-nitrophthalic acid is transformed into 3-nitrobenzoic acid by an in situ decarboxylation reaction, in which the carboxylate group is not deprotonated and is uncoordinated. In the crystal, the uncoordinated 3-nitrobenzoic acid and free 4,4′-bipyridine molecules are linked alternately by O—H...N hydrogen bonds into chains, which are assembled by C—H...O hydrogen bonds into a three-dimensional supramolecular network. urn:issn:1600-5368 Zhu, Z. Wang, F.-Q. Zhao, Y.-N. 2010-02-06 doi:10.1107/S1600536810003594 International Union of Crystallography The title compound, C10H8N2·2C7H5NO4,was obtained unintentionally as the harvested product of the hydrothermal reaction between Co(OAc)2·4H2O and 4,4′-bipyridine in the presence of 3-nitrophthalic acid. In the reaction, 3-nitrophthalic acid is transformed into 3-nitrobenzoic acid by an in situ decarboxylation reaction, in which the carboxylate group is not deprotonated and is uncoordinated. In the crystal, the uncoordinated 3-nitrobenzoic acid and free 4,4′-bipyridine molecules are linked alternately by O—H...N hydrogen bonds into chains, which are assembled by C—H...O hydrogen bonds into a three-dimensional supramolecular network. en The title compound, C10H8N2·2C7H5NO4,was obtained unintentionally as the harvested product of the hydrothermal reaction between Co(OAc)2·4H2O and 4,4′-bipyridine in the presence of 3-nitrophthalic acid. In the reaction, 3-nitrophthalic acid is transformed into 3-nitrobenzoic acid by an in situ decarboxylation reaction, in which the carboxylate group is not deprotonated and is uncoordinated. In the crystal, the uncoordinated 3-nitrobenzoic acid and free 4,4′-bipyridine molecules are linked alternately by O—H...N hydrogen bonds into chains, which are assembled by C—H...O hydrogen bonds into a three-dimensional supramolecular network. text/html 4,4′-Bipyridine–3-nitrobenzoic acid (1/2) text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o546 o546 http://scripts.iucr.org/cgi-bin/paper?bv2134 The title compound, C25H21ClO2, was synthesized via the three-component coupling of 4-chlorobenzaldehyde, 2-naphthol and 5,5-dimethylcyclohexane-1,3-dione. The pyran ring adopts a boat conformation, while the cyclohexenone ring is in an envelope conformation. The 4-chlorophenyl ring is almost perpendicular to the pyran ring [dihedral angle = 87.39 (1)°]. In the crystal, molecules are connected by intermolecular C—H...O hydrogen bonds. urn:issn:1600-5368 Li, D.-L. Wang, L.-H. 2010-02-06 doi:10.1107/S1600536810004125 International Union of Crystallography The title compound, C25H21ClO2, was synthesized via the three-component coupling of 4-chlorobenzaldehyde, 2-naphthol and 5,5-dimethylcyclohexane-1,3-dione. The pyran ring adopts a boat conformation, while the cyclohexenone ring is in an envelope conformation. The 4-chlorophenyl ring is almost perpendicular to the pyran ring [dihedral angle = 87.39 (1)°]. In the crystal, molecules are connected by intermolecular C—H...O hydrogen bonds. en The title compound, C25H21ClO2, was synthesized via the three-component coupling of 4-chlorobenzaldehyde, 2-naphthol and 5,5-dimethylcyclohexane-1,3-dione. The pyran ring adopts a boat conformation, while the cyclohexenone ring is in an envelope conformation. The 4-chlorophenyl ring is almost perpendicular to the pyran ring [dihedral angle = 87.39 (1)°]. In the crystal, molecules are connected by intermolecular C—H...O hydrogen bonds. text/html 12-(4-Chlorophenyl)-9,9-dimethyl-9,10-dihydro-8H-benzo[a]xanthen-11(12H)-one text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o547 o547 http://scripts.iucr.org/cgi-bin/paper?tk2618 In the title compound, C13H12N4O6, the mean plane through the nitrobenzene forms a dihedral angle of 37.38 (15)° with the plane through the imidazole ring. The crystal packing is stabilized by weak intermolecular C—H...O and C—H...N interactions together with π–π stacking interactions between nitrobenzene rings [centroid–centroid distance = 3.788 (3) Å] and between imidazole rings [centroid–centroid distance = 3.590 (2) Å]. urn:issn:1600-5368 Khan, S.B. Anis, I. Singh, K. Shah, M.R. 2010-02-06 doi:10.1107/S1600536810004186 International Union of Crystallography In the title compound, C13H12N4O6, the mean plane through the nitrobenzene forms a dihedral angle of 37.38 (15)° with the plane through the imidazole ring. The crystal packing is stabilized by weak intermolecular C—H...O and C—H...N interactions together with π–π stacking interactions between nitrobenzene rings [centroid–centroid distance = 3.788 (3) Å] and between imidazole rings [centroid–centroid distance = 3.590 (2) Å]. en In the title compound, C13H12N4O6, the mean plane through the nitrobenzene forms a dihedral angle of 37.38 (15)° with the plane through the imidazole ring. The crystal packing is stabilized by weak intermolecular C—H...O and C—H...N interactions together with π–π stacking interactions between nitrobenzene rings [centroid–centroid distance = 3.788 (3) Å] and between imidazole rings [centroid–centroid distance = 3.590 (2) Å]. text/html 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethyl 2-nitrobenzoate text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o548 o548 http://scripts.iucr.org/cgi-bin/paper?kp2249 The title compound, C13H16N5O2S, exists in the 3-aryl-5-thioureido-1H-1,2,4-triazole tautomeric form. The molecular structure is stabilized by intramolecular hydrogen bonding (N—H...S=C between the endocyclic N-bound H atom and the thioureido S atom, and N—H...O=C within the ethoxycarbonylthiourea unit), both arranged in an S(6) graph-set motif. The mean planes of the phenyl and 1,2,4-triazole rings make a dihedral angle of 6.59 (10)°. In the crystal structure, the molecules form two types of centrosymmetric dimers connected by intermolecular hydrogen bonds; in the first, the N—NH triazole sides of two molecules are connected [R22(6) graph-set motif] and the second is an N—H...S=C interaction between the imide H atoms and the thiocarbonyl S atoms [R22(8) graph-set motif]. Together, they form a network parallel to the (111) plane. urn:issn:1600-5368 Dolzhenko, A.V. Tan, G.K. Koh, L.L. Dolzhenko, A.V. Chui, W.K. 2010-02-06 doi:10.1107/S1600536810004289 International Union of Crystallography The title compound, C13H16N5O2S, exists in the 3-aryl-5-thioureido-1H-1,2,4-triazole tautomeric form. The molecular structure is stabilized by intramolecular hydrogen bonding (N—H...S=C between the endocyclic N-bound H atom and the thioureido S atom, and N—H...O=C within the ethoxycarbonylthiourea unit), both arranged in an S(6) graph-set motif. The mean planes of the phenyl and 1,2,4-triazole rings make a dihedral angle of 6.59 (10)°. In the crystal structure, the molecules form two types of centrosymmetric dimers connected by intermolecular hydrogen bonds; in the first, the N—NH triazole sides of two molecules are connected [R22(6) graph-set motif] and the second is an N—H...S=C interaction between the imide H atoms and the thiocarbonyl S atoms [R22(8) graph-set motif]. Together, they form a network parallel to the (111) plane. en The title compound, C13H16N5O2S, exists in the 3-aryl-5-thioureido-1H-1,2,4-triazole tautomeric form. The molecular structure is stabilized by intramolecular hydrogen bonding (N—H...S=C between the endocyclic N-bound H atom and the thioureido S atom, and N—H...O=C within the ethoxycarbonylthiourea unit), both arranged in an S(6) graph-set motif. The mean planes of the phenyl and 1,2,4-triazole rings make a dihedral angle of 6.59 (10)°. In the crystal structure, the molecules form two types of centrosymmetric dimers connected by intermolecular hydrogen bonds; in the first, the N—NH triazole sides of two molecules are connected [R22(6) graph-set motif] and the second is an N—H...S=C interaction between the imide H atoms and the thiocarbonyl S atoms [R22(8) graph-set motif]. Together, they form a network parallel to the (111) plane. text/html N-Carbethoxy-N′-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]thiourea text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o549 o550 http://scripts.iucr.org/cgi-bin/paper?lh2987 The title hydrated salt, 2C5H8N3+·C8H5O4−·NO3−·H2O, was obtained fortuitously from the reaction between 2,6-diaminopyridine, phthalic acid and Co(NO3)2·6H2O at 343 K. The asymmetric unit consists of two crystallographically independent 2,6-diaminopyridinium cations, a hydrogen phthalate anion, a nitrate ion and a water molecule of crystallization which in the crystal structure are linked by intermolecular O—H...O and N—H...O hydrogen bonds into a three-dimensional network. In the hydrogen phthalate anion, there is a very strong intramolecular O—H...O hydrogen bond. urn:issn:1600-5368 Raissi Shabari, A. Safaeimovahed, M. Pourayoubi, M. 2010-02-06 doi:10.1107/S1600536810004150 International Union of Crystallography The title hydrated salt, 2C5H8N3+·C8H5O4−·NO3−·H2O, was obtained fortuitously from the reaction between 2,6-diaminopyridine, phthalic acid and Co(NO3)2·6H2O at 343 K. The asymmetric unit consists of two crystallographically independent 2,6-diaminopyridinium cations, a hydrogen phthalate anion, a nitrate ion and a water molecule of crystallization which in the crystal structure are linked by intermolecular O—H...O and N—H...O hydrogen bonds into a three-dimensional network. In the hydrogen phthalate anion, there is a very strong intramolecular O—H...O hydrogen bond. en The title hydrated salt, 2C5H8N3+·C8H5O4−·NO3−·H2O, was obtained fortuitously from the reaction between 2,6-diaminopyridine, phthalic acid and Co(NO3)2·6H2O at 343 K. The asymmetric unit consists of two crystallographically independent 2,6-diaminopyridinium cations, a hydrogen phthalate anion, a nitrate ion and a water molecule of crystallization which in the crystal structure are linked by intermolecular O—H...O and N—H...O hydrogen bonds into a three-dimensional network. In the hydrogen phthalate anion, there is a very strong intramolecular O—H...O hydrogen bond. text/html Bis(2,6-diaminopyridinium) hydrogen phthalate nitrate monohydrate text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o551 o551 http://scripts.iucr.org/cgi-bin/paper?zl2270 The title compound, C17H16N2O2S, was obtained by condensation of 2,3-dimethylthieno[2′,3′:4,5]pyrimidino[1,2-a]pyridin-4-one with furfural in the presence of sodium hydroxide. One of the methylene groups of the tetrahydropyrido ring is disordered over two positions in a 0.87 (1):0.13 (1) ratio. The thieno[2,3-d]pyrimidin-4-one unit and the furan ring are both planar (r.m.s. deviation = 0.535 Å), and coplanar with each other, forming a dihedral angle of 5.4 (1)°. Four weak intermolecular hydrogen bonds (C—H...O and C—H...N) are observed in the structure, which join molecules into a network parallel to (101). urn:issn:1600-5368 Bozorov, K.A. Elmuradov, B.Z. Okmanov, R.Y. Tashkhodjaev, B. Shakhidoyatov, K.M. 2010-02-06 doi:10.1107/S1600536810004101 International Union of Crystallography The title compound, C17H16N2O2S, was obtained by condensation of 2,3-dimethylthieno[2′,3′:4,5]pyrimidino[1,2-a]pyridin-4-one with furfural in the presence of sodium hydroxide. One of the methylene groups of the tetrahydropyrido ring is disordered over two positions in a 0.87 (1):0.13 (1) ratio. The thieno[2,3-d]pyrimidin-4-one unit and the furan ring are both planar (r.m.s. deviation = 0.535 Å), and coplanar with each other, forming a dihedral angle of 5.4 (1)°. Four weak intermolecular hydrogen bonds (C—H...O and C—H...N) are observed in the structure, which join molecules into a network parallel to (101). en The title compound, C17H16N2O2S, was obtained by condensation of 2,3-dimethylthieno[2′,3′:4,5]pyrimidino[1,2-a]pyridin-4-one with furfural in the presence of sodium hydroxide. One of the methylene groups of the tetrahydropyrido ring is disordered over two positions in a 0.87 (1):0.13 (1) ratio. The thieno[2,3-d]pyrimidin-4-one unit and the furan ring are both planar (r.m.s. deviation = 0.535 Å), and coplanar with each other, forming a dihedral angle of 5.4 (1)°. Four weak intermolecular hydrogen bonds (C—H...O and C—H...N) are observed in the structure, which join molecules into a network parallel to (101). text/html 9-Furfurylidene-2,3-dimethylthieno[2′,3′:4,5]pyrimidino[1,2-a]pyridin-4-one text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o552 o553 http://scripts.iucr.org/cgi-bin/paper?is2518 In the title compound, C21H18O5, the dihedral angle between the naphthalene ring system and the benzene ring is 86.65 (6)°. The bridging carbonyl C—C(=O)—C plane makes dihedral angles of 83.57 (7) and 20.21 (8)°, respectively, with the naphthalene ring system and the benzene ring. The ester O—C=O plane and the benzene ring are almost coplanar, making a dihedral angle of 3.81 (18)°. The two methoxy groups lie essentially in the naphthalene ring plane [C—O—C—C torsion angles = 2.1 (2) and −1.44 (19)°]. In the crystal structure, a centrosymmetric dimer is formed through C—H...O bonds connecting the 7-methoxy group and the carbonyl O atom of the ester group. The dimers are further linked by C—H...O hydrogen bonds between the methoxycarbonyl group and the bridging carbonyl O atom. urn:issn:1600-5368 Hijikata, D. Nakaema, K. Watanabe, S. Okamoto, A. Yonezawa, N. 2010-02-06 doi:10.1107/S160053681000382X International Union of Crystallography In the title compound, C21H18O5, the dihedral angle between the naphthalene ring system and the benzene ring is 86.65 (6)°. The bridging carbonyl C—C(=O)—C plane makes dihedral angles of 83.57 (7) and 20.21 (8)°, respectively, with the naphthalene ring system and the benzene ring. The ester O—C=O plane and the benzene ring are almost coplanar, making a dihedral angle of 3.81 (18)°. The two methoxy groups lie essentially in the naphthalene ring plane [C—O—C—C torsion angles = 2.1 (2) and −1.44 (19)°]. In the crystal structure, a centrosymmetric dimer is formed through C—H...O bonds connecting the 7-methoxy group and the carbonyl O atom of the ester group. The dimers are further linked by C—H...O hydrogen bonds between the methoxycarbonyl group and the bridging carbonyl O atom. en In the title compound, C21H18O5, the dihedral angle between the naphthalene ring system and the benzene ring is 86.65 (6)°. The bridging carbonyl C—C(=O)—C plane makes dihedral angles of 83.57 (7) and 20.21 (8)°, respectively, with the naphthalene ring system and the benzene ring. The ester O—C=O plane and the benzene ring are almost coplanar, making a dihedral angle of 3.81 (18)°. The two methoxy groups lie essentially in the naphthalene ring plane [C—O—C—C torsion angles = 2.1 (2) and −1.44 (19)°]. In the crystal structure, a centrosymmetric dimer is formed through C—H...O bonds connecting the 7-methoxy group and the carbonyl O atom of the ester group. The dimers are further linked by C—H...O hydrogen bonds between the methoxycarbonyl group and the bridging carbonyl O atom. text/html Methyl 4-(2,7-dimethoxy-1-naphthoyl)benzoate text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o554 o554 http://scripts.iucr.org/cgi-bin/paper?hb5327 In the title compound, C17H18N4O2S·H2O, the thiourea derivative is almost planar, with an r.m.s. deviation for the non-H atoms of 0.057 Å. The hydroxyl groups lie to the same side of the molecule as the thione S atom, a conformation that allows the formation of intramolecular O—H...S and O—H...N hydrogen bonds. In the crystal structure, the thiourea and water molecules self-assemble into a two-dimensional array by a combination of Owater—H...Ohydroxyl, N—H...Owater and Owater—H...S hydrogen bonds and C—H...π interactions. urn:issn:1600-5368 Affan, M.A. Chee, D.N.A. Ahmad, F.B. Tiekink, E.R.T. 2010-02-06 doi:10.1107/S1600536810004241 International Union of Crystallography In the title compound, C17H18N4O2S·H2O, the thiourea derivative is almost planar, with an r.m.s. deviation for the non-H atoms of 0.057 Å. The hydroxyl groups lie to the same side of the molecule as the thione S atom, a conformation that allows the formation of intramolecular O—H...S and O—H...N hydrogen bonds. In the crystal structure, the thiourea and water molecules self-assemble into a two-dimensional array by a combination of Owater—H...Ohydroxyl, N—H...Owater and Owater—H...S hydrogen bonds and C—H...π interactions. en In the title compound, C17H18N4O2S·H2O, the thiourea derivative is almost planar, with an r.m.s. deviation for the non-H atoms of 0.057 Å. The hydroxyl groups lie to the same side of the molecule as the thione S atom, a conformation that allows the formation of intramolecular O—H...S and O—H...N hydrogen bonds. In the crystal structure, the thiourea and water molecules self-assemble into a two-dimensional array by a combination of Owater—H...Ohydroxyl, N—H...Owater and Owater—H...S hydrogen bonds and C—H...π interactions. text/html 1,3-Bis[(E)-[1-(2-hydroxyphenyl)ethylidene]amino]thiourea monohydrate text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o555 o555 http://scripts.iucr.org/cgi-bin/paper?tk2620 The asymmetric unit of the title N-heterocyclic carbene compound, C17H22N42+·2PF6−, consists of one N-heterocyclic carbene dication and two hexafluorophosphate anions. The two imidazole rings are twisted away from but to the same side of the central toluene ring, making dihedral angles of 76.69 (7) and 78.03 (7)° with the central ring. In the crystal, the components are linked by C—H...F interactions, generating a three-dimensional network. urn:issn:1600-5368 Washeel, A. Haque, R.A. Teoh, S.G. Yeap, C.S. Fun, H.-K. 2010-02-06 doi:10.1107/S1600536810003739 International Union of Crystallography The asymmetric unit of the title N-heterocyclic carbene compound, C17H22N42+·2PF6−, consists of one N-heterocyclic carbene dication and two hexafluorophosphate anions. The two imidazole rings are twisted away from but to the same side of the central toluene ring, making dihedral angles of 76.69 (7) and 78.03 (7)° with the central ring. In the crystal, the components are linked by C—H...F interactions, generating a three-dimensional network. en The asymmetric unit of the title N-heterocyclic carbene compound, C17H22N42+·2PF6−, consists of one N-heterocyclic carbene dication and two hexafluorophosphate anions. The two imidazole rings are twisted away from but to the same side of the central toluene ring, making dihedral angles of 76.69 (7) and 78.03 (7)° with the central ring. In the crystal, the components are linked by C—H...F interactions, generating a three-dimensional network. text/html 3,5-Bis(3-methylimidazolium-1-ylmethyl)toluene bis(hexafluorophosphate) text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o556 o556 http://scripts.iucr.org/cgi-bin/paper?tk2625 In the title salt, C5H6N2Cl+·C7H5O3−, the carboxylate mean plane of the 4-hydroxybenzoate anion is twisted by 7.16 (9)° from the attached ring. In the crystal structure, the cations and anions are linked via O—H...O and N—H...O hydrogen bonds, as well as C—H...O contacts, forming a three-dimensional network. In addition, weak π–π interactions involving the benzene and pyridinium rings, with centroid-to-centroid distances of 3.8941 (9) Å, are observed. urn:issn:1600-5368 Hemamalini, M. Fun, H.-K. 2010-02-06 doi:10.1107/S1600536810004265 International Union of Crystallography In the title salt, C5H6N2Cl+·C7H5O3−, the carboxylate mean plane of the 4-hydroxybenzoate anion is twisted by 7.16 (9)° from the attached ring. In the crystal structure, the cations and anions are linked via O—H...O and N—H...O hydrogen bonds, as well as C—H...O contacts, forming a three-dimensional network. In addition, weak π–π interactions involving the benzene and pyridinium rings, with centroid-to-centroid distances of 3.8941 (9) Å, are observed. en In the title salt, C5H6N2Cl+·C7H5O3−, the carboxylate mean plane of the 4-hydroxybenzoate anion is twisted by 7.16 (9)° from the attached ring. In the crystal structure, the cations and anions are linked via O—H...O and N—H...O hydrogen bonds, as well as C—H...O contacts, forming a three-dimensional network. In addition, weak π–π interactions involving the benzene and pyridinium rings, with centroid-to-centroid distances of 3.8941 (9) Å, are observed. text/html 2-Amino-5-chloropyridinium 4-hydroxybenzoate text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o557 o557 http://scripts.iucr.org/cgi-bin/paper?ci5006 The title compound, C9H8N4, crystallizes with three independent molecules (A, B and C) per asymmetric unit. The independent molecules differ slightly in their conformations, the dihedral angles between the triazole and phenyl rings in molecules A, B and C being 4.8 (2), 9.7 (2) and 7.2 (2)°, respectively. In the crystal, the independent molecules are linked into a trimer by C—H...N hydrogen bonds. urn:issn:1600-5368 Thenmozhi, M. Kavitha, T. Reddy, B.P. Vijayakumar, V. Ponnuswamy, M.N. 2010-02-06 doi:10.1107/S1600536810003946 International Union of Crystallography The title compound, C9H8N4, crystallizes with three independent molecules (A, B and C) per asymmetric unit. The independent molecules differ slightly in their conformations, the dihedral angles between the triazole and phenyl rings in molecules A, B and C being 4.8 (2), 9.7 (2) and 7.2 (2)°, respectively. In the crystal, the independent molecules are linked into a trimer by C—H...N hydrogen bonds. en The title compound, C9H8N4, crystallizes with three independent molecules (A, B and C) per asymmetric unit. The independent molecules differ slightly in their conformations, the dihedral angles between the triazole and phenyl rings in molecules A, B and C being 4.8 (2), 9.7 (2) and 7.2 (2)°, respectively. In the crystal, the independent molecules are linked into a trimer by C—H...N hydrogen bonds. text/html (E)-N-Benzylidene-4H-1,2,4-triazol-4-amine text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o558 o558 http://scripts.iucr.org/cgi-bin/paper?bt5181 The title compound, C15H14N2O2, an azo dye, displays a trans configuration with respect to the N=N bridge. The dihedral angle between the aromatic rings is 0.18 (14)°. There is a strong intramolecular O—H...O hydrogen bond. Geometrical parameters, determined using X-ray diffraction techniques, are compared with those calculated by density functional theory (DFT), using hybrid exchange–correlation functional, B3LYP and semi-empirical (PM3) methods. urn:issn:1600-5368 Yazıcı, S. Albayrak, Ç. Gümrükçüoğlu, İ. Şenel, İ. Büyükgüngör, O. 2010-02-06 doi:10.1107/S1600536810003491 International Union of Crystallography The title compound, C15H14N2O2, an azo dye, displays a trans configuration with respect to the N=N bridge. The dihedral angle between the aromatic rings is 0.18 (14)°. There is a strong intramolecular O—H...O hydrogen bond. Geometrical parameters, determined using X-ray diffraction techniques, are compared with those calculated by density functional theory (DFT), using hybrid exchange–correlation functional, B3LYP and semi-empirical (PM3) methods. en The title compound, C15H14N2O2, an azo dye, displays a trans configuration with respect to the N=N bridge. The dihedral angle between the aromatic rings is 0.18 (14)°. There is a strong intramolecular O—H...O hydrogen bond. Geometrical parameters, determined using X-ray diffraction techniques, are compared with those calculated by density functional theory (DFT), using hybrid exchange–correlation functional, B3LYP and semi-empirical (PM3) methods. text/html (E)-2-Acetyl-4-(3-methylphenyldiazenyl)phenol: an X-ray and DFT study text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o559 o560 http://scripts.iucr.org/cgi-bin/paper?bt5184 The C=N–N=C linkage [torsion angle −172.5 (2)°] in the title azine, C20H28N2, adopts a trans conformation. The six-membered rings adopt sofa conformations. urn:issn:1600-5368 Han, L.-L. Shi, J.-H. Yan, D.-P. Ng, S.W. 2010-02-06 doi:10.1107/S1600536810004071 International Union of Crystallography The C=N–N=C linkage [torsion angle −172.5 (2)°] in the title azine, C20H28N2, adopts a trans conformation. The six-membered rings adopt sofa conformations. en The C=N–N=C linkage [torsion angle −172.5 (2)°] in the title azine, C20H28N2, adopts a trans conformation. The six-membered rings adopt sofa conformations. text/html (S)-Perillaldehyde azine text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o561 o561 http://scripts.iucr.org/cgi-bin/paper?is2520 In the title compound, C11H14ClNO, the piperidine ring adopts a chair conformation: the hydroxyl substituent and the N-bound H atom occupy the axial positions, while the benzene ring occupies the equatorial position. In the crystal, the molecules are linked into a centrosymmetric tetramer through strong O—H...N and weak N—H...O hydrogen bonds; the N and O atoms act as both donor and acceptor for these interactions. The tetramers are further joined by hydrogen bonds into a layer parallel to (100). urn:issn:1600-5368 Dutkiewicz, G. Siddaraju, B.P. Yathirajan, H.S. Siddegowda, M.S. Kubicki, M. 2010-02-06 doi:10.1107/S1600536810004216 International Union of Crystallography In the title compound, C11H14ClNO, the piperidine ring adopts a chair conformation: the hydroxyl substituent and the N-bound H atom occupy the axial positions, while the benzene ring occupies the equatorial position. In the crystal, the molecules are linked into a centrosymmetric tetramer through strong O—H...N and weak N—H...O hydrogen bonds; the N and O atoms act as both donor and acceptor for these interactions. The tetramers are further joined by hydrogen bonds into a layer parallel to (100). en In the title compound, C11H14ClNO, the piperidine ring adopts a chair conformation: the hydroxyl substituent and the N-bound H atom occupy the axial positions, while the benzene ring occupies the equatorial position. In the crystal, the molecules are linked into a centrosymmetric tetramer through strong O—H...N and weak N—H...O hydrogen bonds; the N and O atoms act as both donor and acceptor for these interactions. The tetramers are further joined by hydrogen bonds into a layer parallel to (100). text/html 4-(4-Chlorophenyl)piperidin-4-ol text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o562 o562 http://scripts.iucr.org/cgi-bin/paper?fj2270 In the title compound, C10H9N2+·C6H4NO5S−, the dihedral angle between the aromatic rings of the cation is 9.42 (7)°. In the crystal, the anions and cations are linked by C—H...O and N—H...O hydrogen bonds, generating R21(5) and R44(14) rings, respectively. These hydrogen bonds also provide packing along [110]. urn:issn:1600-5368 Temel, E. Tokgöz, B. Yazıcılar, T.K. Büyükgüngör, O. 2010-02-06 doi:10.1107/S1600536810003909 International Union of Crystallography In the title compound, C10H9N2+·C6H4NO5S−, the dihedral angle between the aromatic rings of the cation is 9.42 (7)°. In the crystal, the anions and cations are linked by C—H...O and N—H...O hydrogen bonds, generating R21(5) and R44(14) rings, respectively. These hydrogen bonds also provide packing along [110]. en In the title compound, C10H9N2+·C6H4NO5S−, the dihedral angle between the aromatic rings of the cation is 9.42 (7)°. In the crystal, the anions and cations are linked by C—H...O and N—H...O hydrogen bonds, generating R21(5) and R44(14) rings, respectively. These hydrogen bonds also provide packing along [110]. text/html 2,2′-Bipyridin-1-ium 3-nitrobenzenesulfonate text 3 66 2010-02-06 Acta Crystallographica Section E: Structure Reports Online organic compounds o563 o563