http://journals.iucr.org/e/issues/2009/08/00/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 2009-08-15 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 65, Part 8, 2009 text monthly 1 2002-01-01T00:00+00:00 8 65 2009-08-15 Acta Crystallographica Section E: Structure Reports Online i56 urn:issn:1600-5368 med@iucr.org August 2009 2009-08-15 http://journals.iucr.org/logos/rss10e.gif http://journals.iucr.org/e/issues/2009/08/00/isscontsbdy.html Still image http://scripts.iucr.org/cgi-bin/paper?ng2604 In the centrosymmetric dinuclear title compound, [Co2(SO4)2(C13H8N4)2(H2O)4]·2H2O, the CoII atom is coordinated by two N atoms from two 1H-imidazo[4,5-f][1,10]phenanthroline ligands, two O atoms from two sulfate anions and two O atoms from water molecules in a distorted octahedral geometry. The Co...Co separation is 5.1167 (7) Å. The coordinated and uncoordinated water molecules engage in N—H...O and O—H...O hydrogen-bonding interactions. urn:issn:1600-5368 Gong, Y. Zhou, Y. Li, J. Wu, X. Qin, J. 2009-07-01 doi:10.1107/S1600536809024295 International Union of Crystallography In the centrosymmetric dinuclear title compound, [Co2(SO4)2(C13H8N4)2(H2O)4]·2H2O, the CoII atom is coordinated by two N atoms from two 1H-imidazo[4,5-f][1,10]phenanthroline ligands, two O atoms from two sulfate anions and two O atoms from water molecules in a distorted octahedral geometry. The Co...Co separation is 5.1167 (7) Å. The coordinated and uncoordinated water molecules engage in N—H...O and O—H...O hydrogen-bonding interactions. en In the centrosymmetric dinuclear title compound, [Co2(SO4)2(C13H8N4)2(H2O)4]·2H2O, the CoII atom is coordinated by two N atoms from two 1H-imidazo[4,5-f][1,10]phenanthroline ligands, two O atoms from two sulfate anions and two O atoms from water molecules in a distorted octahedral geometry. The Co...Co separation is 5.1167 (7) Å. The coordinated and uncoordinated water molecules engage in N—H...O and O—H...O hydrogen-bonding interactions. text/html Di-μ-sulfato-κ4O:O′-bis[diaqua(1H-imidazo[4,5-f][1,10]phenanthroline-κ2N7,N9)cobalt(II)] dihydrate text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m844 m845 http://scripts.iucr.org/cgi-bin/paper?at2818 In the title coordination polymer, [Ni(C5H4NO2S)2(H2O)2]n, the NiII ion is located on an inversion centre and is octahedrally coordinated by two N and two O atoms of four symmetry-related and deprotonated pyridine-4-sulfinate (ps) ligands together with two water molecules in axial positions. The ps− anions, acting as μ2-bridging ligands, link neighbouring NiII ions into a chain structure along the c axis. These polymeric chains are extended into a three-dimensional framework via intermolecular O—H...O hydrogen bonds with participation of the water molecules. urn:issn:1600-5368 Du, Z.-X. Ji, S.-N. 2009-07-01 doi:10.1107/S1600536809024258 International Union of Crystallography In the title coordination polymer, [Ni(C5H4NO2S)2(H2O)2]n, the NiII ion is located on an inversion centre and is octahedrally coordinated by two N and two O atoms of four symmetry-related and deprotonated pyridine-4-sulfinate (ps) ligands together with two water molecules in axial positions. The ps− anions, acting as μ2-bridging ligands, link neighbouring NiII ions into a chain structure along the c axis. These polymeric chains are extended into a three-dimensional framework via intermolecular O—H...O hydrogen bonds with participation of the water molecules. en In the title coordination polymer, [Ni(C5H4NO2S)2(H2O)2]n, the NiII ion is located on an inversion centre and is octahedrally coordinated by two N and two O atoms of four symmetry-related and deprotonated pyridine-4-sulfinate (ps) ligands together with two water molecules in axial positions. The ps− anions, acting as μ2-bridging ligands, link neighbouring NiII ions into a chain structure along the c axis. These polymeric chains are extended into a three-dimensional framework via intermolecular O—H...O hydrogen bonds with participation of the water molecules. text/html catena-Poly[[diaquanickel(II)]-bis(μ-pyridine-4-sulfinato)-κ2N,O;κ2O,N] text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m846 m846 http://scripts.iucr.org/cgi-bin/paper?im2122 The crystal structure of the title FeII complex, [Fe(NCS)2(C7H8N4S)2(CH3CH2OH)2]·2C7H8N4S, based on the Schiff base ligand pyridine-3-carbaldehyde thiosemicarbazone (pct), results from the cocrystallization of an FeII coordination compound together with two of the pct ligands. The complex unit is mononuclear, with the central FeII ion located on a crystallographic centre of inversion and coordinated by four N atoms from two pct ligands and two thiocyanate anions. The slightly distorted octahedral coordination is completed by two O atoms from ethanol molecules. The crystal packing is accomplished intermolecular N—H...S hydrogen bonds. urn:issn:1600-5368 Wang, S.-M. 2009-07-01 doi:10.1107/S1600536809024076 International Union of Crystallography The crystal structure of the title FeII complex, [Fe(NCS)2(C7H8N4S)2(CH3CH2OH)2]·2C7H8N4S, based on the Schiff base ligand pyridine-3-carbaldehyde thiosemicarbazone (pct), results from the cocrystallization of an FeII coordination compound together with two of the pct ligands. The complex unit is mononuclear, with the central FeII ion located on a crystallographic centre of inversion and coordinated by four N atoms from two pct ligands and two thiocyanate anions. The slightly distorted octahedral coordination is completed by two O atoms from ethanol molecules. The crystal packing is accomplished intermolecular N—H...S hydrogen bonds. en The crystal structure of the title FeII complex, [Fe(NCS)2(C7H8N4S)2(CH3CH2OH)2]·2C7H8N4S, based on the Schiff base ligand pyridine-3-carbaldehyde thiosemicarbazone (pct), results from the cocrystallization of an FeII coordination compound together with two of the pct ligands. The complex unit is mononuclear, with the central FeII ion located on a crystallographic centre of inversion and coordinated by four N atoms from two pct ligands and two thiocyanate anions. The slightly distorted octahedral coordination is completed by two O atoms from ethanol molecules. The crystal packing is accomplished intermolecular N—H...S hydrogen bonds. text/html Bis(ethanol-κO)bis(pyridine-3-carbaldehyde-κN thiosemicarbazone)bis(thiocyanato-κN)iron(II)–pyridine-3-carbaldehyde thiosemicarbazone (1/2) text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m847 m847 http://scripts.iucr.org/cgi-bin/paper?hk2718 The asymmetric unit of the title compound, [HgCl2(C26H20N2)]·0.5CH3CN, contains two crystallographically independent [HgCl2(C26H20N2)] molecules and one acetonitrile solvent molecule. The HgII atoms are four-coordinated in distorted tetrahedral configurations by two N atoms from 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline ligands and two Cl atoms. The ligand ring systems are not planar. The phenyl rings are oriented at dihedral angles of 74.61 (3) and 66.00 (3)° in the two molecules. In the crystal structure, π–π contacts between phenanthroline rings [centroid–centroid distances = 3.809 (1), 3.686 (1), 3.986 (1), 3.877 (1), 3.697 (1), 3.789 (1), 3.745 (1), 3.797 (1) and 3.638 (1) Å] may stabilize the structure. urn:issn:1600-5368 Ahmadi, R. Kalateh, K. Alizadeh, R. Khoshtarkib, Z. Amani, V. 2009-07-01 doi:10.1107/S1600536809024180 International Union of Crystallography The asymmetric unit of the title compound, [HgCl2(C26H20N2)]·0.5CH3CN, contains two crystallographically independent [HgCl2(C26H20N2)] molecules and one acetonitrile solvent molecule. The HgII atoms are four-coordinated in distorted tetrahedral configurations by two N atoms from 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline ligands and two Cl atoms. The ligand ring systems are not planar. The phenyl rings are oriented at dihedral angles of 74.61 (3) and 66.00 (3)° in the two molecules. In the crystal structure, π–π contacts between phenanthroline rings [centroid–centroid distances = 3.809 (1), 3.686 (1), 3.986 (1), 3.877 (1), 3.697 (1), 3.789 (1), 3.745 (1), 3.797 (1) and 3.638 (1) Å] may stabilize the structure. en The asymmetric unit of the title compound, [HgCl2(C26H20N2)]·0.5CH3CN, contains two crystallographically independent [HgCl2(C26H20N2)] molecules and one acetonitrile solvent molecule. The HgII atoms are four-coordinated in distorted tetrahedral configurations by two N atoms from 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline ligands and two Cl atoms. The ligand ring systems are not planar. The phenyl rings are oriented at dihedral angles of 74.61 (3) and 66.00 (3)° in the two molecules. In the crystal structure, π–π contacts between phenanthroline rings [centroid–centroid distances = 3.809 (1), 3.686 (1), 3.986 (1), 3.877 (1), 3.697 (1), 3.789 (1), 3.745 (1), 3.797 (1) and 3.638 (1) Å] may stabilize the structure. text/html Dichlorido(2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline-κ2N,N′)mercury(II) acetonitrile hemisolvate text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m848 m849 http://scripts.iucr.org/cgi-bin/paper?ya2100 The molecule of the title binuclear copper(II) complex, [Cu2(CH3COO)4(C5H5NO)2], occupies a special position on a crystallographic inversion centre; the coordination environment of the CuII atom is slightly distorted square-pyramidal and is made up of four O atoms belonging to four acetate groups in the basal plane with the O atom of pyridine N-oxide ligand in the apical position. The Cu—Cu distance is 2.6376 (6) Å. urn:issn:1600-5368 Cui, Y. Gao, Q. Zhang, C.-Y. Xie, Y.-B. 2009-07-01 doi:10.1107/S1600536809024222 International Union of Crystallography The molecule of the title binuclear copper(II) complex, [Cu2(CH3COO)4(C5H5NO)2], occupies a special position on a crystallographic inversion centre; the coordination environment of the CuII atom is slightly distorted square-pyramidal and is made up of four O atoms belonging to four acetate groups in the basal plane with the O atom of pyridine N-oxide ligand in the apical position. The Cu—Cu distance is 2.6376 (6) Å. en The molecule of the title binuclear copper(II) complex, [Cu2(CH3COO)4(C5H5NO)2], occupies a special position on a crystallographic inversion centre; the coordination environment of the CuII atom is slightly distorted square-pyramidal and is made up of four O atoms belonging to four acetate groups in the basal plane with the O atom of pyridine N-oxide ligand in the apical position. The Cu—Cu distance is 2.6376 (6) Å. text/html Tetra-μ-acetato-bis[(pyridine N-oxide)copper(II)](Cu—Cu) text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m850 m850 http://scripts.iucr.org/cgi-bin/paper?lh2846 In the title compound, [Co(C16H14N4O)2](C6H2N3O7)2·3CH3CN, the CoII ion is located on a crystallographic twofold rotation axis and is coordinated in a slightly distorted tetrahedral environment by four N atoms from the two bidentate N-heterocycles. The crystal structure is stabilized by intermolecular N—H...O and N—H...N hydrogen bonds. One of the acetonitrile solvent molecules also lies on a twofold rotation axis. urn:issn:1600-5368 Wu, H. Yun, R. Huang, X. Sun, Q. Qi, B. 2009-07-01 doi:10.1107/S1600536809024234 International Union of Crystallography In the title compound, [Co(C16H14N4O)2](C6H2N3O7)2·3CH3CN, the CoII ion is located on a crystallographic twofold rotation axis and is coordinated in a slightly distorted tetrahedral environment by four N atoms from the two bidentate N-heterocycles. The crystal structure is stabilized by intermolecular N—H...O and N—H...N hydrogen bonds. One of the acetonitrile solvent molecules also lies on a twofold rotation axis. en In the title compound, [Co(C16H14N4O)2](C6H2N3O7)2·3CH3CN, the CoII ion is located on a crystallographic twofold rotation axis and is coordinated in a slightly distorted tetrahedral environment by four N atoms from the two bidentate N-heterocycles. The crystal structure is stabilized by intermolecular N—H...O and N—H...N hydrogen bonds. One of the acetonitrile solvent molecules also lies on a twofold rotation axis. text/html Bis[1,3-bis(benzimidazol-2-yl)-2-oxapropane]cobalt(II) dipicrate acetonitrile trisolvate text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m851 m851 http://scripts.iucr.org/cgi-bin/paper?hk2717 In the title compound, (C12H11N3)[BiCl5]·H2O, the BiIII atom is coordinated by five chloride anions in a distorted square-pyramidal geometry. The planar imidazole ring system [maximum deviation = 0.012 (3) Å] is oriented at a dihedral angle of 6.08 (5)° with respect to the protonated pyridine ring. An O—H...Cl interaction links the water molecule to the dianion. In the crystal structure, intermolecular O—H...Cl, N—H...O and N—H...Cl interactions link the molecules into a three-dimensional network. urn:issn:1600-5368 Cui, L.-J. Xu, H.-J. Pang, Y.-J. 2009-07-01 doi:10.1107/S1600536809024568 International Union of Crystallography In the title compound, (C12H11N3)[BiCl5]·H2O, the BiIII atom is coordinated by five chloride anions in a distorted square-pyramidal geometry. The planar imidazole ring system [maximum deviation = 0.012 (3) Å] is oriented at a dihedral angle of 6.08 (5)° with respect to the protonated pyridine ring. An O—H...Cl interaction links the water molecule to the dianion. In the crystal structure, intermolecular O—H...Cl, N—H...O and N—H...Cl interactions link the molecules into a three-dimensional network. en In the title compound, (C12H11N3)[BiCl5]·H2O, the BiIII atom is coordinated by five chloride anions in a distorted square-pyramidal geometry. The planar imidazole ring system [maximum deviation = 0.012 (3) Å] is oriented at a dihedral angle of 6.08 (5)° with respect to the protonated pyridine ring. An O—H...Cl interaction links the water molecule to the dianion. In the crystal structure, intermolecular O—H...Cl, N—H...O and N—H...Cl interactions link the molecules into a three-dimensional network. text/html 2-(3-Pyridinio)benzimidazolium pentachloridobismuthate(III) monohydrate text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m852 m852 http://scripts.iucr.org/cgi-bin/paper?ci2831 The title compound, [CoCl2(C6H5N5)(H2O)3]·H2O, was synthesized by hydrothermal reaction of CoCl2 with 4-(2H-tetrazol-5-yl)pyridine. The CoII cation is coordinated by two Cl− ions, one N atom from the 5-(4-pyridinio)tetrazolate zwitterion and three O atoms from three water molecules in a distorted octahedral geometry. In the crystal, molecules are linked into a three-dimensional network by N—H...Cl hydrogen bonds and O—H...O/N/Cl hydrogen bonds involving both coordinated and uncoordinated water molecules. Strong π–π stacking is present between parallel pyridinium and tetrazolate rings [centroid–centroid distances = 3.411 (2) and 3.436 (2) Å]. urn:issn:1600-5368 Wang, B. 2009-07-01 doi:10.1107/S1600536809024337 International Union of Crystallography The title compound, [CoCl2(C6H5N5)(H2O)3]·H2O, was synthesized by hydrothermal reaction of CoCl2 with 4-(2H-tetrazol-5-yl)pyridine. The CoII cation is coordinated by two Cl− ions, one N atom from the 5-(4-pyridinio)tetrazolate zwitterion and three O atoms from three water molecules in a distorted octahedral geometry. In the crystal, molecules are linked into a three-dimensional network by N—H...Cl hydrogen bonds and O—H...O/N/Cl hydrogen bonds involving both coordinated and uncoordinated water molecules. Strong π–π stacking is present between parallel pyridinium and tetrazolate rings [centroid–centroid distances = 3.411 (2) and 3.436 (2) Å]. en The title compound, [CoCl2(C6H5N5)(H2O)3]·H2O, was synthesized by hydrothermal reaction of CoCl2 with 4-(2H-tetrazol-5-yl)pyridine. The CoII cation is coordinated by two Cl− ions, one N atom from the 5-(4-pyridinio)tetrazolate zwitterion and three O atoms from three water molecules in a distorted octahedral geometry. In the crystal, molecules are linked into a three-dimensional network by N—H...Cl hydrogen bonds and O—H...O/N/Cl hydrogen bonds involving both coordinated and uncoordinated water molecules. Strong π–π stacking is present between parallel pyridinium and tetrazolate rings [centroid–centroid distances = 3.411 (2) and 3.436 (2) Å]. text/html Triaquadichlorido[5-(4-pyridinio)tetrazolato-κN2]cobalt(II) monohydrate text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m853 m853 http://scripts.iucr.org/cgi-bin/paper?at2795 In the crystal structure of the title compound, [Co(C8H8O5)(C3H4N2)3]·3.35H2O, the central CoII ion is in a slightly distorted octahedral environment, coordinated by the bridging O atom from the bicyclo[2.2.1]heptane ligand, by two carboxylate O atoms from two different carboxylate groups and by three N atoms from imidazole ligands. Uncoordinated water molecules, some of them disordered, are present in the crystal structure. In the crystal structure, molecules are linked by O—H...O, N—H...O and O—H...N hydrogen-bonding interactions. urn:issn:1600-5368 Wang, Y.-J. Hu, R.-D. Lin, Q.-Y. Cheng, J.-P. 2009-07-01 doi:10.1107/S1600536809024039 International Union of Crystallography In the crystal structure of the title compound, [Co(C8H8O5)(C3H4N2)3]·3.35H2O, the central CoII ion is in a slightly distorted octahedral environment, coordinated by the bridging O atom from the bicyclo[2.2.1]heptane ligand, by two carboxylate O atoms from two different carboxylate groups and by three N atoms from imidazole ligands. Uncoordinated water molecules, some of them disordered, are present in the crystal structure. In the crystal structure, molecules are linked by O—H...O, N—H...O and O—H...N hydrogen-bonding interactions. en In the crystal structure of the title compound, [Co(C8H8O5)(C3H4N2)3]·3.35H2O, the central CoII ion is in a slightly distorted octahedral environment, coordinated by the bridging O atom from the bicyclo[2.2.1]heptane ligand, by two carboxylate O atoms from two different carboxylate groups and by three N atoms from imidazole ligands. Uncoordinated water molecules, some of them disordered, are present in the crystal structure. In the crystal structure, molecules are linked by O—H...O, N—H...O and O—H...N hydrogen-bonding interactions. text/html Tris(1H-imidazole-κN3)(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato-κ3O2,O3,O7)cobalt(II) 3.35-hydrate text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m854 m854 http://scripts.iucr.org/cgi-bin/paper?cv2579 In the title compound, [MnCl(C10H12N2O)(H2O)3]Cl, the MnII ion has a distorted octahedral coordination environment formed by one N and one O atom from the chelating 3-dimethylamino-1-(2-pyridyl)prop-2-en-1-one ligand, one chloride anion and three coordinated water molecules. Intermolecular O—H...O and O—H...Cl hydrogen bonds link the cations and anions into layers parallel to the ac plane. urn:issn:1600-5368 Chu, Z.-L. 2009-07-01 doi:10.1107/S1600536809024192 International Union of Crystallography In the title compound, [MnCl(C10H12N2O)(H2O)3]Cl, the MnII ion has a distorted octahedral coordination environment formed by one N and one O atom from the chelating 3-dimethylamino-1-(2-pyridyl)prop-2-en-1-one ligand, one chloride anion and three coordinated water molecules. Intermolecular O—H...O and O—H...Cl hydrogen bonds link the cations and anions into layers parallel to the ac plane. en In the title compound, [MnCl(C10H12N2O)(H2O)3]Cl, the MnII ion has a distorted octahedral coordination environment formed by one N and one O atom from the chelating 3-dimethylamino-1-(2-pyridyl)prop-2-en-1-one ligand, one chloride anion and three coordinated water molecules. Intermolecular O—H...O and O—H...Cl hydrogen bonds link the cations and anions into layers parallel to the ac plane. text/html Triaquachlorido[3-dimethylamino-1-(2-pyridyl)prop-2-en-1-one-κN1]manganese(II) chloride text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m855 m855 http://scripts.iucr.org/cgi-bin/paper?at2807 In the title compound, [Mn2(C8H3NO6)2(C12H8N2)2(H2O)4], the MnII atom in the centrosymmetric binuclear unit has a distorted octahedral geometry and is coordinated by a chelating 1,10-phenanthroline ligand, two monodentate carboxylate anions from two 4-nitrophthalates and two coordinated water molecules. The two MnII ions in the molecule are bridged by two 4-nitrophthalate anions, both in a bis-monodentate mode, which finally leads to the formation of the binuclear unit. Intramolecular O—H...O hydrogen bonds between the coordinated and uncoordinated O atoms of one monodentate carboxylate group and the corresponding coordinated water molecules result in an eight-membered and two six-membered rings. In the crystal structure, intermolecular O—H...O hydrogen bonds link the dinuclear molecules into supramolecular chains propagating parallel to [100]. urn:issn:1600-5368 Xu, B.-Y. Xie, T. Lu, S.-J. Xue, B. Li, W. 2009-07-01 doi:10.1107/S1600536809024064 International Union of Crystallography In the title compound, [Mn2(C8H3NO6)2(C12H8N2)2(H2O)4], the MnII atom in the centrosymmetric binuclear unit has a distorted octahedral geometry and is coordinated by a chelating 1,10-phenanthroline ligand, two monodentate carboxylate anions from two 4-nitrophthalates and two coordinated water molecules. The two MnII ions in the molecule are bridged by two 4-nitrophthalate anions, both in a bis-monodentate mode, which finally leads to the formation of the binuclear unit. Intramolecular O—H...O hydrogen bonds between the coordinated and uncoordinated O atoms of one monodentate carboxylate group and the corresponding coordinated water molecules result in an eight-membered and two six-membered rings. In the crystal structure, intermolecular O—H...O hydrogen bonds link the dinuclear molecules into supramolecular chains propagating parallel to [100]. en In the title compound, [Mn2(C8H3NO6)2(C12H8N2)2(H2O)4], the MnII atom in the centrosymmetric binuclear unit has a distorted octahedral geometry and is coordinated by a chelating 1,10-phenanthroline ligand, two monodentate carboxylate anions from two 4-nitrophthalates and two coordinated water molecules. The two MnII ions in the molecule are bridged by two 4-nitrophthalate anions, both in a bis-monodentate mode, which finally leads to the formation of the binuclear unit. Intramolecular O—H...O hydrogen bonds between the coordinated and uncoordinated O atoms of one monodentate carboxylate group and the corresponding coordinated water molecules result in an eight-membered and two six-membered rings. In the crystal structure, intermolecular O—H...O hydrogen bonds link the dinuclear molecules into supramolecular chains propagating parallel to [100]. text/html Bis(μ-4-nitrophthalato)bis[diaqua(1,10-phenanthroline)manganese(II)] text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m856 m857 http://scripts.iucr.org/cgi-bin/paper?cv2568 The asymmetric unit of the title compound, [Cu(C5H3O3)2(C12H8N2)2(H2O)]·0.5CH3OH, contains two CuII complex molecules and one methanol solvent molecule with the metal centres in strongly distorted octahedral coordination. The coordinated water molecule is involved in intermolecular O—H...O hydrogen bonding, which links the complex molecules into chains propagating along the c axis. Neighbouring chains interact further via π–π interactions between the aromatic rings of 1,10-phenanthroline fragments [centroid–centroid distances = 3.726 (4) and 3.750 (4) Å]. urn:issn:1600-5368 Li, Y. Sun, J. Feng, S. Xue, R. Wang, J. 2009-07-01 doi:10.1107/S1600536809024428 International Union of Crystallography The asymmetric unit of the title compound, [Cu(C5H3O3)2(C12H8N2)2(H2O)]·0.5CH3OH, contains two CuII complex molecules and one methanol solvent molecule with the metal centres in strongly distorted octahedral coordination. The coordinated water molecule is involved in intermolecular O—H...O hydrogen bonding, which links the complex molecules into chains propagating along the c axis. Neighbouring chains interact further via π–π interactions between the aromatic rings of 1,10-phenanthroline fragments [centroid–centroid distances = 3.726 (4) and 3.750 (4) Å]. en The asymmetric unit of the title compound, [Cu(C5H3O3)2(C12H8N2)2(H2O)]·0.5CH3OH, contains two CuII complex molecules and one methanol solvent molecule with the metal centres in strongly distorted octahedral coordination. The coordinated water molecule is involved in intermolecular O—H...O hydrogen bonding, which links the complex molecules into chains propagating along the c axis. Neighbouring chains interact further via π–π interactions between the aromatic rings of 1,10-phenanthroline fragments [centroid–centroid distances = 3.726 (4) and 3.750 (4) Å]. text/html Aqua(furan-2-carboxylato-κO)(furan-2-carboxylato-κ2O,O′)(1,10-phenanthroline-κ2N,N′)copper(II) methanol hemisolvate text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m858 m858 http://scripts.iucr.org/cgi-bin/paper?bt2980 The metal atom in the title salt, (C7H11N2)2[CoBr4], shows a slightly distorted tetrahedral coordination. The cation forms an N—H...Br hydrogen bond to one of the two Br atoms. The CoII atom lies on a special position of 2 site symmetry. urn:issn:1600-5368 Lo, K.M. Ng, S.W. 2009-07-01 doi:10.1107/S1600536809024398 International Union of Crystallography The metal atom in the title salt, (C7H11N2)2[CoBr4], shows a slightly distorted tetrahedral coordination. The cation forms an N—H...Br hydrogen bond to one of the two Br atoms. The CoII atom lies on a special position of 2 site symmetry. en The metal atom in the title salt, (C7H11N2)2[CoBr4], shows a slightly distorted tetrahedral coordination. The cation forms an N—H...Br hydrogen bond to one of the two Br atoms. The CoII atom lies on a special position of 2 site symmetry. text/html Bis[4-(dimethylamino)pyridinium] tetrabromidocobaltate(II) text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m859 m859 http://scripts.iucr.org/cgi-bin/paper?lh2850 All non-H atoms except for the Cl atoms lie on a mirror plane in the title complex, [ZnCl2(C16H16N2O2)]. The ZnII ion is coordinated by two N atoms from a bis-chelating 2,9-diethoxy-1,10-phenanthroline ligand and two symmetry-related Cl atoms in a distorted tetrahedral environment. The two Zn—N bond lengths are significantly different from each other and the N—Zn—N angle is acute. In the crystal structure, there are weak but significant π–π stacking interactions between phenanthroline rings, with a centroid–centroid distance of 3.764 (1) Å. urn:issn:1600-5368 Niu, C.-Y. Dang, Y.-L. Wan, X.-S. Kou, C.-H. 2009-07-01 doi:10.1107/S1600536809024490 International Union of Crystallography All non-H atoms except for the Cl atoms lie on a mirror plane in the title complex, [ZnCl2(C16H16N2O2)]. The ZnII ion is coordinated by two N atoms from a bis-chelating 2,9-diethoxy-1,10-phenanthroline ligand and two symmetry-related Cl atoms in a distorted tetrahedral environment. The two Zn—N bond lengths are significantly different from each other and the N—Zn—N angle is acute. In the crystal structure, there are weak but significant π–π stacking interactions between phenanthroline rings, with a centroid–centroid distance of 3.764 (1) Å. en All non-H atoms except for the Cl atoms lie on a mirror plane in the title complex, [ZnCl2(C16H16N2O2)]. The ZnII ion is coordinated by two N atoms from a bis-chelating 2,9-diethoxy-1,10-phenanthroline ligand and two symmetry-related Cl atoms in a distorted tetrahedral environment. The two Zn—N bond lengths are significantly different from each other and the N—Zn—N angle is acute. In the crystal structure, there are weak but significant π–π stacking interactions between phenanthroline rings, with a centroid–centroid distance of 3.764 (1) Å. text/html Dichlorido(2,9-diethoxy-1,10-phenanthroline-κ2N,N′)zinc(II) text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m860 m860 http://scripts.iucr.org/cgi-bin/paper?rz2339 The title compound, [Fe(C6H4N5)2Cl(H2O)], was synthesized by hydrothermal reaction of FeCl3 with 2-(1H-tetrazol-5-yl)pyridine. The iron(III) metal centre exhibits a distorted octahedral coordination geometry provided by four N atoms from two bidentate organic ligands, one water O atom and one chloride anion. The pyridine and tetrazole rings are nearly coplanar [dihedral angles = 4.32 (15) and 5.04 (14)°]. In the crystal structure, intermolecular O—H...N hydrogen bonds link the complex molecules into a two-dimensional network parallel to (100). urn:issn:1600-5368 Wang, B. 2009-07-01 doi:10.1107/S160053680902443X International Union of Crystallography The title compound, [Fe(C6H4N5)2Cl(H2O)], was synthesized by hydrothermal reaction of FeCl3 with 2-(1H-tetrazol-5-yl)pyridine. The iron(III) metal centre exhibits a distorted octahedral coordination geometry provided by four N atoms from two bidentate organic ligands, one water O atom and one chloride anion. The pyridine and tetrazole rings are nearly coplanar [dihedral angles = 4.32 (15) and 5.04 (14)°]. In the crystal structure, intermolecular O—H...N hydrogen bonds link the complex molecules into a two-dimensional network parallel to (100). en The title compound, [Fe(C6H4N5)2Cl(H2O)], was synthesized by hydrothermal reaction of FeCl3 with 2-(1H-tetrazol-5-yl)pyridine. The iron(III) metal centre exhibits a distorted octahedral coordination geometry provided by four N atoms from two bidentate organic ligands, one water O atom and one chloride anion. The pyridine and tetrazole rings are nearly coplanar [dihedral angles = 4.32 (15) and 5.04 (14)°]. In the crystal structure, intermolecular O—H...N hydrogen bonds link the complex molecules into a two-dimensional network parallel to (100). text/html Aquachloridobis[5-(2-pyridyl)-1H-tetrazolato-κN1]iron(III) text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online metal-organic compounds m861 m861 http://scripts.iucr.org/cgi-bin/paper?jh2082 The title compound, C6H8N6, crystallizes as an N—H...N hydrogen-bond-linked dimer of two almost identical molecules in the asymmetric unit. Both of the molecules are almost planar (rms deviations of 0.0186 and 0.0296 Å in the two molecules) and their hydrazino groups are turned towards the pyrazole rings. The dimers are arranged into chains via intermolecular N—H...N hydrogen bonds between the hydrazino groups and the N atoms of the pyrimidine rings of both types of the molecules, linking the molecules into a C(7) graph-set motif along [100]. The methyl groups and the N atoms of the pyrazole rings form weak C—H...N hydrogen bonds, which connect chains of the dimers in a C(4) motif parallel to [100]. urn:issn:1600-5368 Dolzhenko, A.V. Pastorin, G. Dolzhenko, A.V. Tan, G.K. Koh, L.L. 2009-07-01 doi:10.1107/S1600536809023952 International Union of Crystallography The title compound, C6H8N6, crystallizes as an N—H...N hydrogen-bond-linked dimer of two almost identical molecules in the asymmetric unit. Both of the molecules are almost planar (rms deviations of 0.0186 and 0.0296 Å in the two molecules) and their hydrazino groups are turned towards the pyrazole rings. The dimers are arranged into chains via intermolecular N—H...N hydrogen bonds between the hydrazino groups and the N atoms of the pyrimidine rings of both types of the molecules, linking the molecules into a C(7) graph-set motif along [100]. The methyl groups and the N atoms of the pyrazole rings form weak C—H...N hydrogen bonds, which connect chains of the dimers in a C(4) motif parallel to [100]. en The title compound, C6H8N6, crystallizes as an N—H...N hydrogen-bond-linked dimer of two almost identical molecules in the asymmetric unit. Both of the molecules are almost planar (rms deviations of 0.0186 and 0.0296 Å in the two molecules) and their hydrazino groups are turned towards the pyrazole rings. The dimers are arranged into chains via intermolecular N—H...N hydrogen bonds between the hydrazino groups and the N atoms of the pyrimidine rings of both types of the molecules, linking the molecules into a C(7) graph-set motif along [100]. The methyl groups and the N atoms of the pyrazole rings form weak C—H...N hydrogen bonds, which connect chains of the dimers in a C(4) motif parallel to [100]. text/html 4-Hydrazino-1-methylpyrazolo[3,4-d]pyrimidine text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online organic compounds o1720 o1721 http://scripts.iucr.org/cgi-bin/paper?ci2838 In the crystal structure of the title compound, C10H9Cl2NO3·H2O, the conformations of the amide O atom and the carbonyl O atom of the acid segment are anti to the H atoms of adjacent –CH2 groups. In the crystal, the molecules are linked into a three-dimensional network through N—H...O and O—H...O intermolecular hydrogen bonds. urn:issn:1600-5368 Gowda, B.T. Foro, S. Saraswathi, B.S. Fuess, H. 2009-07-01 doi:10.1107/S1600536809024519 International Union of Crystallography In the crystal structure of the title compound, C10H9Cl2NO3·H2O, the conformations of the amide O atom and the carbonyl O atom of the acid segment are anti to the H atoms of adjacent –CH2 groups. In the crystal, the molecules are linked into a three-dimensional network through N—H...O and O—H...O intermolecular hydrogen bonds. en In the crystal structure of the title compound, C10H9Cl2NO3·H2O, the conformations of the amide O atom and the carbonyl O atom of the acid segment are anti to the H atoms of adjacent –CH2 groups. In the crystal, the molecules are linked into a three-dimensional network through N—H...O and O—H...O intermolecular hydrogen bonds. text/html 3-[(3,4-Dichlorophenyl)aminocarbonyl]propionic acid monohydrate text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online organic compounds o1722 o1722 http://scripts.iucr.org/cgi-bin/paper?ww2134 The title compound, C13H15NO3, was synthesized by the Aldol reaction of isatin and 3-methylbutan-2-one refluxing in methanol catalyzed by dimethylamine. The packing of the molecules in the crystal structure features intermolecular N—H...O and O—H...O hydrogen bonds. urn:issn:1600-5368 Chen, G. Liu, B. Tang, Y. Xu, J. 2009-07-01 doi:10.1107/S1600536809024611 International Union of Crystallography The title compound, C13H15NO3, was synthesized by the Aldol reaction of isatin and 3-methylbutan-2-one refluxing in methanol catalyzed by dimethylamine. The packing of the molecules in the crystal structure features intermolecular N—H...O and O—H...O hydrogen bonds. en The title compound, C13H15NO3, was synthesized by the Aldol reaction of isatin and 3-methylbutan-2-one refluxing in methanol catalyzed by dimethylamine. The packing of the molecules in the crystal structure features intermolecular N—H...O and O—H...O hydrogen bonds. text/html 3-Hydroxy-3-[(2-methylpropanoyl)methyl]indolin-2-one text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online organic compounds o1723 o1723 http://scripts.iucr.org/cgi-bin/paper?rk2152 In the title compound, C34H31N5, the observed molecular geometry suggests that anomeric effects are present in terms of short C—N bond lengths and reduced pyramidality of the N atoms. urn:issn:1600-5368 Taheri, A. Moosavi, S.M. 2009-07-01 doi:10.1107/S1600536809024416 International Union of Crystallography In the title compound, C34H31N5, the observed molecular geometry suggests that anomeric effects are present in terms of short C—N bond lengths and reduced pyramidality of the N atoms. en In the title compound, C34H31N5, the observed molecular geometry suggests that anomeric effects are present in terms of short C—N bond lengths and reduced pyramidality of the N atoms. text/html N3,N6,2,5,7-Pentaphenyl-2,5,7-triazabicyclo[2.2.1]heptane-3,6-diamine text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online organic compounds o1724 o1724 http://scripts.iucr.org/cgi-bin/paper?ci2834 The title compound, C14H10BrN3O4, was synthesized by the reaction of 4-hydroxy-3-nitrobenzaldehyde with an equimolar quantity of 3-bromobenzohydrazide in methanol. The molecule displays an E configuration about the C=N bond. The dihedral angle between the two benzene rings is 4.6 (2)°. The nitro group is almost coplanar with the attached benzene ring [dihedral angle = 4.7 (2)°]. In the crystal structure, molecules are linked into sheets parallel to (100) by intermolecular N—H...O, O—H...N and O—H...O hydrogen bonds. urn:issn:1600-5368 Cao, G.-B. Wang, X.-Y. 2009-07-01 doi:10.1107/S1600536809024131 International Union of Crystallography The title compound, C14H10BrN3O4, was synthesized by the reaction of 4-hydroxy-3-nitrobenzaldehyde with an equimolar quantity of 3-bromobenzohydrazide in methanol. The molecule displays an E configuration about the C=N bond. The dihedral angle between the two benzene rings is 4.6 (2)°. The nitro group is almost coplanar with the attached benzene ring [dihedral angle = 4.7 (2)°]. In the crystal structure, molecules are linked into sheets parallel to (100) by intermolecular N—H...O, O—H...N and O—H...O hydrogen bonds. en The title compound, C14H10BrN3O4, was synthesized by the reaction of 4-hydroxy-3-nitrobenzaldehyde with an equimolar quantity of 3-bromobenzohydrazide in methanol. The molecule displays an E configuration about the C=N bond. The dihedral angle between the two benzene rings is 4.6 (2)°. The nitro group is almost coplanar with the attached benzene ring [dihedral angle = 4.7 (2)°]. In the crystal structure, molecules are linked into sheets parallel to (100) by intermolecular N—H...O, O—H...N and O—H...O hydrogen bonds. text/html (E)-3-Bromo-N′-(4-hydroxy-3-nitrobenzylidene)benzohydrazide text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online organic compounds o1725 o1725 http://scripts.iucr.org/cgi-bin/paper?tk2486 In the title bis-chalcone, C24H22O2S2, the –C(O)CH=CH–C6H4–CH=CHC(O)– portion is planar (r.m.s. deviation = 0.04 Å); one thienyl ring is aligned at 8.8 (1)° with respect to this fragment, whereas the other is aligned at 21.3 (1)°. urn:issn:1600-5368 Asiri, A.M. Khan, S.A. Ng, S.W. 2009-07-01 doi:10.1107/S1600536809024581 International Union of Crystallography In the title bis-chalcone, C24H22O2S2, the –C(O)CH=CH–C6H4–CH=CHC(O)– portion is planar (r.m.s. deviation = 0.04 Å); one thienyl ring is aligned at 8.8 (1)° with respect to this fragment, whereas the other is aligned at 21.3 (1)°. en In the title bis-chalcone, C24H22O2S2, the –C(O)CH=CH–C6H4–CH=CHC(O)– portion is planar (r.m.s. deviation = 0.04 Å); one thienyl ring is aligned at 8.8 (1)° with respect to this fragment, whereas the other is aligned at 21.3 (1)°. text/html (2E,2′E)-1,1′-Bis(2,5-dimethyl-3-thienyl)-3,3′-(p-phenylene)diprop-2-en-1-one text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online organic compounds o1726 o1726 http://scripts.iucr.org/cgi-bin/paper?ci2822 The title compound, C15H12N2OS2, is an example of a push–pull butadiene in which the electron-releasing methylsulfanyl groups and electron-withdrawing nitrile groups on either end of the butadiene chain enhance the conjugation in the system. Short intramolecular C—H...S interactions are observed. In the crystal structure, an O...C short contact of 2.917 (3) Å is observed. urn:issn:1600-5368 Nirmala, J. Unnikrishnan, N.V. Anabha, E.R. Sudarsanakumar, C. 2009-07-01 doi:10.1107/S1600536809024635 International Union of Crystallography The title compound, C15H12N2OS2, is an example of a push–pull butadiene in which the electron-releasing methylsulfanyl groups and electron-withdrawing nitrile groups on either end of the butadiene chain enhance the conjugation in the system. Short intramolecular C—H...S interactions are observed. In the crystal structure, an O...C short contact of 2.917 (3) Å is observed. en The title compound, C15H12N2OS2, is an example of a push–pull butadiene in which the electron-releasing methylsulfanyl groups and electron-withdrawing nitrile groups on either end of the butadiene chain enhance the conjugation in the system. Short intramolecular C—H...S interactions are observed. In the crystal structure, an O...C short contact of 2.917 (3) Å is observed. text/html 2-[2-Benzoyl-3,3-bis(methylsulfanyl)prop-2-enylidene]malononitrile text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online organic compounds o1727 o1727 http://scripts.iucr.org/cgi-bin/paper?ci2836 The complete molecule of the title compound, C20H26N4, is generated by a crystallographic centre of inversion and the central eight-carbon chain adopts a fully extended conformation. In the crystal, the molecules pack in layers parallel to (010). urn:issn:1600-5368 Patra, G.K. Mukherjee, A. Mitra, P. Ng, S.W. 2009-07-01 doi:10.1107/S1600536809024623 International Union of Crystallography The complete molecule of the title compound, C20H26N4, is generated by a crystallographic centre of inversion and the central eight-carbon chain adopts a fully extended conformation. In the crystal, the molecules pack in layers parallel to (010). en The complete molecule of the title compound, C20H26N4, is generated by a crystallographic centre of inversion and the central eight-carbon chain adopts a fully extended conformation. In the crystal, the molecules pack in layers parallel to (010). text/html N,N′-Bis(4-pyridylmethylene)octane-1,8-diamine text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online organic compounds o1728 o1728 http://scripts.iucr.org/cgi-bin/paper?bt2977 In the title salt, C5H8N3+·C7H6NO2−, the pyridine N atom of the 2,3-diaminopyridine molecule is protonated. The protonated N atom and one of the two N atoms of the 2-amino groups are hydrogen bonded to the 3-aminobenzoate anion through a pair of N—H...O hydrogen bonds, forming an R22(8) ring motif. The carboxylate mean plane of the 3-aminobenzoate anion is twisted by 8.81 (7)° from the attached ring. The crystal structure is further stabilized by π–π interactions [centroid–centroid distance 3.6827 (7) Å]. urn:issn:1600-5368 Balasubramani, K. Fun, H.-K. 2009-07-01 doi:10.1107/S1600536809024362 International Union of Crystallography In the title salt, C5H8N3+·C7H6NO2−, the pyridine N atom of the 2,3-diaminopyridine molecule is protonated. The protonated N atom and one of the two N atoms of the 2-amino groups are hydrogen bonded to the 3-aminobenzoate anion through a pair of N—H...O hydrogen bonds, forming an R22(8) ring motif. The carboxylate mean plane of the 3-aminobenzoate anion is twisted by 8.81 (7)° from the attached ring. The crystal structure is further stabilized by π–π interactions [centroid–centroid distance 3.6827 (7) Å]. en In the title salt, C5H8N3+·C7H6NO2−, the pyridine N atom of the 2,3-diaminopyridine molecule is protonated. The protonated N atom and one of the two N atoms of the 2-amino groups are hydrogen bonded to the 3-aminobenzoate anion through a pair of N—H...O hydrogen bonds, forming an R22(8) ring motif. The carboxylate mean plane of the 3-aminobenzoate anion is twisted by 8.81 (7)° from the attached ring. The crystal structure is further stabilized by π–π interactions [centroid–centroid distance 3.6827 (7) Å]. text/html 2,3-Diaminopyridinium 3-aminobenzoate text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online organic compounds o1729 o1730 http://scripts.iucr.org/cgi-bin/paper?bg2263 In the title compound, C10H15NO3, the central six-membered ring of the indolizine system adopts a chair conformation, while the oxopyrrolidine and hydrofuran rings attached to the indolizine ring system have envelope conformations. In the crystal, the molecules form chains parallel to the b axis via intermolecular O—H...O hydrogen bonds. The absolute configuration was assigned from the synthesis. urn:issn:1600-5368 Švorc, Ľ. Vrábel, V. Žúžiová, J. Marchalín, Š. Kožíšek, J. 2009-07-01 doi:10.1107/S1600536809024283 International Union of Crystallography In the title compound, C10H15NO3, the central six-membered ring of the indolizine system adopts a chair conformation, while the oxopyrrolidine and hydrofuran rings attached to the indolizine ring system have envelope conformations. In the crystal, the molecules form chains parallel to the b axis via intermolecular O—H...O hydrogen bonds. The absolute configuration was assigned from the synthesis. en In the title compound, C10H15NO3, the central six-membered ring of the indolizine system adopts a chair conformation, while the oxopyrrolidine and hydrofuran rings attached to the indolizine ring system have envelope conformations. In the crystal, the molecules form chains parallel to the b axis via intermolecular O—H...O hydrogen bonds. The absolute configuration was assigned from the synthesis. text/html (3aR,8aS,9S,9aR)-9-Hydroxyperhydrofuro[3,2-f]indolizin-6-one text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online organic compounds o1731 o1732 http://scripts.iucr.org/cgi-bin/paper?rz2341 The asymmetric unit of the title compound, C15H15N3O2S, contains two independent molecules corresponding to the R and S enantiomers. The dihydropyrimidinone rings adopt a flattened boat conformation. One of the ethyl groups is disordered over two orientations with occupancy factors of 0.700 (7) and 0.300 (7). In the crystal structure, molecules are linked by intermolecular N—H...O hydrogen-bonding interactions into one-dimensional chains along the c-axis direction. The chains are further connected by N—H...S hydrogen bonds, forming a three-dimensional network. urn:issn:1600-5368 Wu, D.-H. Zhang, Y.-H. Li, Z.-F. 2009-07-01 doi:10.1107/S1600536809024520 International Union of Crystallography The asymmetric unit of the title compound, C15H15N3O2S, contains two independent molecules corresponding to the R and S enantiomers. The dihydropyrimidinone rings adopt a flattened boat conformation. One of the ethyl groups is disordered over two orientations with occupancy factors of 0.700 (7) and 0.300 (7). In the crystal structure, molecules are linked by intermolecular N—H...O hydrogen-bonding interactions into one-dimensional chains along the c-axis direction. The chains are further connected by N—H...S hydrogen bonds, forming a three-dimensional network. en The asymmetric unit of the title compound, C15H15N3O2S, contains two independent molecules corresponding to the R and S enantiomers. The dihydropyrimidinone rings adopt a flattened boat conformation. One of the ethyl groups is disordered over two orientations with occupancy factors of 0.700 (7) and 0.300 (7). In the crystal structure, molecules are linked by intermolecular N—H...O hydrogen-bonding interactions into one-dimensional chains along the c-axis direction. The chains are further connected by N—H...S hydrogen bonds, forming a three-dimensional network. text/html Ethyl 4-(4-cyanophenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online organic compounds o1733 o1733 http://scripts.iucr.org/cgi-bin/paper?zl2223 The title compound, C6H16N3+·Br−, is the bromide of the monoprotonated azamacrocyclic triamine 1,4,7-triazacyclononane (tacn). The threefold axis of the triamine is broken by the protonation of one of the three amine functions. The ammonium proton is bonded in an intramolecular symmetrically bifurcated hydrogen bond to the two endodentate amine functions. Direct cation–anion contacts are established via N—H...Br hydrogen bonds between the bromide anions and tacnH+ cations. urn:issn:1600-5368 Allscher, T. Klüfers, P. Neumann, C. 2009-07-01 doi:10.1107/S1600536809024313 International Union of Crystallography The title compound, C6H16N3+·Br−, is the bromide of the monoprotonated azamacrocyclic triamine 1,4,7-triazacyclononane (tacn). The threefold axis of the triamine is broken by the protonation of one of the three amine functions. The ammonium proton is bonded in an intramolecular symmetrically bifurcated hydrogen bond to the two endodentate amine functions. Direct cation–anion contacts are established via N—H...Br hydrogen bonds between the bromide anions and tacnH+ cations. en The title compound, C6H16N3+·Br−, is the bromide of the monoprotonated azamacrocyclic triamine 1,4,7-triazacyclononane (tacn). The threefold axis of the triamine is broken by the protonation of one of the three amine functions. The ammonium proton is bonded in an intramolecular symmetrically bifurcated hydrogen bond to the two endodentate amine functions. Direct cation–anion contacts are established via N—H...Br hydrogen bonds between the bromide anions and tacnH+ cations. text/html 4,7-Diaza-1-azoniacyclononane bromide text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online organic compounds o1734 o1734 http://scripts.iucr.org/cgi-bin/paper?lh2851 With the exception of the C atoms of two of the methyl groups of the tert-butyl substituent, all of the non-H atoms of the title compound, C12H14ClN3O3S, lie on a mirror plane. The 2-chloro-5-nitrophenyl and 2,2-dimethylpropionyl substituents are, respectively, cis and trans relative to the thiocarbonyl S atom across the two C—N bonds. Intramolecular N—H...O and C—H...S hydrogen bonds form S(6) ring motifs, also in the mirror plane. Despite the presence of two N—H subsituents, no intermolecular hydrogen bonds are observed in the crystal structure. Weak π–π contacts [centroid–centroid distances of 4.2903 (17) Å] involving adjacent aromatic rings link the molecules in a head-to-tail fashion above and below the molecular plane. urn:issn:1600-5368 Saeed, A. Khera, R.A. Simpson, J. Stanley, R.G. 2009-07-01 doi:10.1107/S1600536809024672 International Union of Crystallography With the exception of the C atoms of two of the methyl groups of the tert-butyl substituent, all of the non-H atoms of the title compound, C12H14ClN3O3S, lie on a mirror plane. The 2-chloro-5-nitrophenyl and 2,2-dimethylpropionyl substituents are, respectively, cis and trans relative to the thiocarbonyl S atom across the two C—N bonds. Intramolecular N—H...O and C—H...S hydrogen bonds form S(6) ring motifs, also in the mirror plane. Despite the presence of two N—H subsituents, no intermolecular hydrogen bonds are observed in the crystal structure. Weak π–π contacts [centroid–centroid distances of 4.2903 (17) Å] involving adjacent aromatic rings link the molecules in a head-to-tail fashion above and below the molecular plane. en With the exception of the C atoms of two of the methyl groups of the tert-butyl substituent, all of the non-H atoms of the title compound, C12H14ClN3O3S, lie on a mirror plane. The 2-chloro-5-nitrophenyl and 2,2-dimethylpropionyl substituents are, respectively, cis and trans relative to the thiocarbonyl S atom across the two C—N bonds. Intramolecular N—H...O and C—H...S hydrogen bonds form S(6) ring motifs, also in the mirror plane. Despite the presence of two N—H subsituents, no intermolecular hydrogen bonds are observed in the crystal structure. Weak π–π contacts [centroid–centroid distances of 4.2903 (17) Å] involving adjacent aromatic rings link the molecules in a head-to-tail fashion above and below the molecular plane. text/html 1-(2-Chloro-5-nitrophenyl)-3-(2,2-dimethylpropionyl)thiourea text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online organic compounds o1735 o1736 http://scripts.iucr.org/cgi-bin/paper?hb5002 In the title compound, C15H14N2O5S2·CH4O, the six-membered ring fused to the β-lactam unit adopts a twisted conformation. In the crystal structure, the component molecules are linked into a three-dimensional framework through intermolecular N—H...S, N—H...O and O—H...O hydrogen bonds and C—H...O contacts. urn:issn:1600-5368 Mariam, I. Akkurt, M. Sharif, S. Haider, S.K. Khan*, I.U. 2009-07-01 doi:10.1107/S1600536809024726 International Union of Crystallography In the title compound, C15H14N2O5S2·CH4O, the six-membered ring fused to the β-lactam unit adopts a twisted conformation. In the crystal structure, the component molecules are linked into a three-dimensional framework through intermolecular N—H...S, N—H...O and O—H...O hydrogen bonds and C—H...O contacts. en In the title compound, C15H14N2O5S2·CH4O, the six-membered ring fused to the β-lactam unit adopts a twisted conformation. In the crystal structure, the component molecules are linked into a three-dimensional framework through intermolecular N—H...S, N—H...O and O—H...O hydrogen bonds and C—H...O contacts. text/html 7-Benzenesulfonamido-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid methanol solvate text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online organic compounds o1737 o1737 http://scripts.iucr.org/cgi-bin/paper?at2814 The title compound [systematic name: 4-(2,2-diphenyl-2-propoxyacetoxy)-1-methylpiperidin-1-ium picrate], C23H30NO3+·C6H2N3O7−, crystallizes as a salt with one cation–anion (propiverinium picrate) pair in the asymmetric unit. A significant number of conformational changes are observed between the crystalline environment of this cation–anion salt and that of a density functional theory (DFT) calculation of the geometry-optimized structure. The angle between the dihedral planes of the two benzyl rings in the propiverinium cation increases by 14.4 (0)° from that of the crystalline environment. The dihedral angles between the mean planes of each of the benzyl rings and the mean plane of the piperidine increase by 2.0 (8) and 12.3 (5)°. The angles between the mean plane of the acetate group and the mean planes of the interconnected piperidine group and the two benzyl rings decrease by 0.2 (1), 7.4 (6) and 3.2 (2)°, respectively. The mean plane of the phenolate group in the anion changes by +22.6 (9), +22.1 (1) and −2.8 (6)° from the mean planes of the piperidine and benzyl rings in the cation, respectively. In the crystal, a bifurcated N—H...(O,O) hydrogen bond and a weak C—H...π ring interaction help to establish the packing. The two O atoms of the p-NO2 group are disordered with occupancies 0.825 (10):0.175 (10). urn:issn:1600-5368 Jasinski, J.P. Butcher, R.J. Hakim AL-arique, Q.N.M. Yathirajan, H.S. Narayana, B. 2009-07-01 doi:10.1107/S1600536809022995 International Union of Crystallography The title compound [systematic name: 4-(2,2-diphenyl-2-propoxyacetoxy)-1-methylpiperidin-1-ium picrate], C23H30NO3+·C6H2N3O7−, crystallizes as a salt with one cation–anion (propiverinium picrate) pair in the asymmetric unit. A significant number of conformational changes are observed between the crystalline environment of this cation–anion salt and that of a density functional theory (DFT) calculation of the geometry-optimized structure. The angle between the dihedral planes of the two benzyl rings in the propiverinium cation increases by 14.4 (0)° from that of the crystalline environment. The dihedral angles between the mean planes of each of the benzyl rings and the mean plane of the piperidine increase by 2.0 (8) and 12.3 (5)°. The angles between the mean plane of the acetate group and the mean planes of the interconnected piperidine group and the two benzyl rings decrease by 0.2 (1), 7.4 (6) and 3.2 (2)°, respectively. The mean plane of the phenolate group in the anion changes by +22.6 (9), +22.1 (1) and −2.8 (6)° from the mean planes of the piperidine and benzyl rings in the cation, respectively. In the crystal, a bifurcated N—H...(O,O) hydrogen bond and a weak C—H...π ring interaction help to establish the packing. The two O atoms of the p-NO2 group are disordered with occupancies 0.825 (10):0.175 (10). en The title compound [systematic name: 4-(2,2-diphenyl-2-propoxyacetoxy)-1-methylpiperidin-1-ium picrate], C23H30NO3+·C6H2N3O7−, crystallizes as a salt with one cation–anion (propiverinium picrate) pair in the asymmetric unit. A significant number of conformational changes are observed between the crystalline environment of this cation–anion salt and that of a density functional theory (DFT) calculation of the geometry-optimized structure. The angle between the dihedral planes of the two benzyl rings in the propiverinium cation increases by 14.4 (0)° from that of the crystalline environment. The dihedral angles between the mean planes of each of the benzyl rings and the mean plane of the piperidine increase by 2.0 (8) and 12.3 (5)°. The angles between the mean plane of the acetate group and the mean planes of the interconnected piperidine group and the two benzyl rings decrease by 0.2 (1), 7.4 (6) and 3.2 (2)°, respectively. The mean plane of the phenolate group in the anion changes by +22.6 (9), +22.1 (1) and −2.8 (6)° from the mean planes of the piperidine and benzyl rings in the cation, respectively. In the crystal, a bifurcated N—H...(O,O) hydrogen bond and a weak C—H...π ring interaction help to establish the packing. The two O atoms of the p-NO2 group are disordered with occupancies 0.825 (10):0.175 (10). text/html Propiverinium picrate text 8 65 2009-07-01 Acta Crystallographica Section E: Structure Reports Online organic compounds o1738 o1739