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Showing papers in "Acta Crystallographica Section E-structure Reports Online in 2007"


Journal ArticleDOI
TL;DR: The uncertainty associated with the position of one H atom in curcumin, C21H20O6, has been resolved by establishing the enol tautomeric form supported by an intra-molecular O-H⋯O hydrogen bond as mentioned in this paper.
Abstract: The uncertainty associated with the position of one H atom in curcumin, C21H20O6, has been resolved by establishing the enol tautomeric form supported by an intra­molecular O—H⋯O hydrogen bond.

61 citations


Journal ArticleDOI
TL;DR: The Mn complex as mentioned in this paper is monomeric and centrosymmetric and contains two 4-dimethylaminobenzoate ligands, four coordinated and two uncoordinated water molecules, all ligands being monodentate.
Abstract: # 2007 International Union of Crystallography All rights reserved The title Mn complex, [Mn(C9H10NO2)2(H2O)4] 2H2O, is monomeric and centrosymmetric. It contains two 4-dimethylaminobenzoate ligands, four coordinated and two uncoordinated water molecules, all ligands being monodentate. The four O atoms in the equatorial plane around the Mn atom form a slightly distorted square-planar arrangement, while the distorted octahedral coordination is completed by the two water O atoms in the axial positions. In the crystal structure, intraand intermolecular O—H O hydrogen bonds link the molecules into chains.

32 citations


Journal ArticleDOI
TL;DR: Fe(AsO4)·2H2O was obtained hydro-thermally from an aqueous solution of iron(III) chloride, ethylenediamine and arsenic acid as discussed by the authors.
Abstract: Fe(AsO4)·2H2O was obtained hydro­thermally from an aqueous solution of iron(III) chloride, ethyl­enediamine and arsenic acid. The structure features six-coordinate iron with sulfate anions acting as bridging ligands.

29 citations


Journal ArticleDOI
TL;DR: The structure of the title compound, C7H8BrNO2S, closely resembles those of other alkyl sulfonanilides as mentioned in this paper, and the molcules in the crystal structure are linked into zigzag chains in the b-axis direction via N-H⋯O hydrogen bonds.
Abstract: The structure of the title compound, C7H8BrNO2S, closely resembles those of other alkyl sulfonanilides. The mol­ecules in the crystal structure are linked into zigzag chains in the b-axis direction via N—H⋯O hydrogen bonds.

27 citations



Journal ArticleDOI
TL;DR: The structure of the title compound (4FPMSA), C7H8FNO2S, closely resembles those of N-phenylmethane-sulfonamde (PMSA) and other alkyl sulfonanilides as mentioned in this paper.
Abstract: The structure of the title compound (4FPMSA), C7H8FNO2S, closely resembles those of N-phenyl­methane­sulfonamde (PMSA) and other alkyl sulfonanilides. The substitution of either the fluoro, bromo or nitro group at the para position of PMSA does not change the space group, unlike in the case of meta substitutions in PMSA. The geometric parameters in PMSA, 4FPMSA, 4BPMSA and 4NPMSA are similar except for some difference in the angle S2—N5—C6 and some torsional angles. As in other alkyl sulfonanilides, the amide hydrogen sits alone on one side of the plane of the benzene ring, while the whole methane­sulfonyl group is on the opposite side of the plane. It is thus available to a receptor mol­ecule during biological activity. The mol­ecules in the title compound are packed into a layer structure in the a-axis direction via N—H⋯O hydrogen bonds [H⋯O = 2.08 (2), N⋯O = 2.911 (6) A and N—H⋯O = 164 (6)°].

25 citations


Journal ArticleDOI
TL;DR: In the case of C14H12N2O3, the dihedral angle between the two benzene rings is 21.70°(4)° as mentioned in this paper, and an intra-molecular O-H⋯N hydrogen bond generates an S(6) ring motif.
Abstract: In the title compound, C14H12N2O3, the dihedral angle between the two benzene rings is 21.70 (4)°. An intra­molecular O—H⋯N hydrogen bond generates an S(6) ring motif. In the crystal structure, the mol­ecules are linked by inter­molecular O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds into a three-dimensional framework.

24 citations


Journal ArticleDOI
TL;DR: The centrosymmetric title compound NpO2 2(C7H4FO2)2(C10H8N2) 2 contains the dimeric dioxocation (NpO 2+)2 in which two of the four O atoms bridge the Np atoms as discussed by the authors.
Abstract: The centrosymmetric title compound, [(NpO2)2(C7H4FO2)2(C10H8N2)2], contains the dimeric dioxocation (NpO2+)2 in which two of the four O atoms bridge the Np atoms Two bidentate chelating-bridging fluoro­benzoate anions link the Np atoms of the dimeric cation The N atoms of the 2,2′-bipyridine ligand occupy two positions in the equatorial plane of the distorted penta­gonal bipyramid, forming a five-membered metallacycle

24 citations


Journal ArticleDOI
TL;DR: The crystal structure of Li3P has been investigated and confirmed by single-crystal data as discussed by the authors, and the structure is built of Li+ and P3− ions stacked in two kinds of layers perpendicular to the c axis.
Abstract: The crystal structure of Li3P has been reinvestigated and confirmed by single-crystal data. The structure is built of Li+ and P3− ions stacked in two kinds of layers perpendicular to the c axis. Atoms Li1, Li2 and P reside at positions of \overline{6}m2, 3m and \overline{6}m2 site symmetry, respectively. The only free parameter, z, for Li2 is found to be 0.5839 (4).

23 citations


Journal ArticleDOI
TL;DR: The ZnII complex as discussed by the authors is centrosymmetric and contains two 4-fluoro-benzoate and two diethyl-nicotinamide ligands and two water molecules, all ligands being monodentate.
Abstract: The title ZnII complex, [Zn(C7H4FO2)2(C10H14N2O)2(H2O)2], is centrosymmetric. It contains two 4-fluoro­benzoate and two diethyl­nicotinamide ligands and two water mol­ecules, all ligands being monodentate. The four O atoms in the equatorial plane around the Zn atom form a slightly distorted square-planar arrangement, while the distorted octa­hedral coordination is completed by the two N atoms in the axial positions. In the crystal structure, O—H⋯O hydrogen bonds link the mol­ecules into infinite chains.

22 citations


Journal ArticleDOI
Xu-Liang Nie1, Hui-Liang Wen1, Zi-Sheng Wu1, D.-B. Liu1, Chong-Bo Liu1 
TL;DR: In this article, the Cd atom lies on an inversion center and has a slightly distorted octa-hedral geometry, and the equatorial plane contains two bidentate 5-carb-oxy-2-methyl-1H-imidazole-4-carboxyl-ate monoanionic ligands.
Abstract: In the title compound, [Cd(C6H7N2O5)2], the Cd atom lies on an inversion center and has a slightly distorted octa­hedral geometry. The equatorial plane contains two bidentate 5-carb­oxy-2-methyl-1H-imidazole-4-carboxyl­ate monoanionic ligands. Two coordinated water mol­ecules occupy the axial sites. Inter­molecular N—H⋯O hydrogen bonds link the mol­ecules into chains, which are further connected by inter­molecular O—H⋯O hydrogen bonds, resulting in a three-dimensional supra­molecular framework.

Journal ArticleDOI
Qing-Gang Tang1, Wen-Yuan Wu1, Wei He1, Heng-Shun Sun1, Cheng Guo1 
TL;DR: In this paper, the title compound, C21H16FNO3·CH3OH, was synthesized by the reaction of 1-naphthol with methyl cyanoacetate and 3-fluoro-benzaldehyde in methanol under microwave irradiation.
Abstract: The title compound, C21H16FNO3·CH3OH, was synthesized by the reaction of 1-naphthol with methyl cyano­acetate and 3-fluoro­benzaldehyde in methanol under microwave irradiation. The pyran rings of the two independent mol­ecules in the asymmetric unit adopt boat conformations. The crystal packing is stabilized by inter­molecular N—H⋯O, O—H⋯O and C—H⋯π inter­actions.

Journal ArticleDOI
TL;DR: The structure of 4NPMSA (C7H8N2O4S) as mentioned in this paper closely resembles those of N-phenylmethane-sulfonamide (PMSA) and N-(3-nitro-phenin-methylphenin]-methanesulfonamides (4NPMS) with slightly different geometric parameters.
Abstract: The structure of the title compound (4NPMSA), C7H8N2O4S, closely resembles those of N-phenyl­methane­sulfonamide (PMSA) and N-(3-nitro­phen­yl)methane­sulfonamide (4NPMSA), with slightly different geometric parameters. The substitution of a nitro group at the para position of PMSA does not change the space group, unlike the case of meta substitution (3NPMSA), where it changes from monoclinic P21/c to triclinic P\overline{1} [Gowda, Foro & Fuess (2007c). Acta Cryst. E63, o2337]. The N—H H atom and the methyl­sulfonyl group are trans to one another across the plane of the benzene ring. Thus, the amide H atom is available to a receptor mol­ecule during biological activity. An N—H⋯O hydrogen bond links the mol­ecules into centrosymmetric dimers.

Journal ArticleDOI
TL;DR: In this article, the planar oxadiazole ring is coplanar with the phenyl ring, leading to a thione tautomer in the solid state, and the formation of centrosymmetric dimers.
Abstract: In the title compound, C8H6N2OS, the planar oxadiazole ring is effectively coplanar with the phenyl ring. This facilitates the formation of N—H⋯S inter­actions, leading to a thione tautomer in the solid state, and the formation of centrosymmetric dimers.

Journal ArticleDOI
TL;DR: In this article, a new high pressure phase of the title amino acid (systematic name: 2-ammonio-4-methyl-penta-noate), C6H13NO2, was reported, with one molecule per asymmetric unit.
Abstract: A new high-pressure phase of the title amino acid (systematic name: 2-ammonio-4-methyl­penta­noate), C6H13NO2, is reported, with one molecule per asymmetric unit, in contrast to the atmospheric pressure phase, (I), reported by Harding & Howieson [Acta Cryst. (1976). B32, 633–634], which has two mol­ecules in the asymmetric unit. The packing consists of a double layer structure, similar to those of (I) and other amino acids with non-polar side chains.

Journal ArticleDOI
TL;DR: The conformation of the N-H bond is anti to the m-nitro substituent in the structure of the title compound, C7H8N2O4S as mentioned in this paper.
Abstract: The conformation of the N—H bond is anti to the m-nitro substituent in the structure of the title compound, C7H8N2O4S. The mol­ecules are linked into centrosymmetric dimers through an N—H⋯O hydrogen bond.

Journal ArticleDOI
TL;DR: The amino group in the 3 position of the title compound, C5H7N3, is significantly displaced out of the plane of the heteroaromatic ring as discussed by the authors, and hydrogen bonds between the amino groups and the pyridine N atom link neighbouring molcules into chains along the crystallographic c axis in a similar manner to that in 4-amino-pyridine.
Abstract: The amino group in the 3 position of the title compound, C5H7N3, is significantly displaced out of the plane of the heteroaromatic ring. Hydrogen bonds between the amino groups and the pyridine N atom link neighbouring mol­ecules into chains along the crystallographic c axis in a similar manner to that in 4-amino­pyridine. Additional hydrogen bonds lead to the formation of a three-dimensional network.

Journal ArticleDOI
TL;DR: The title compound of Co2(C9H4N2O4)2(H2O)8]·5H 2O contains two CoII ions that are bridged by two 1H-benzimidazole-5,6-dicarboxylate ligands to form an M2L2 type complex (M = metal and L = ligand) as mentioned in this paper.
Abstract: The title compound, [Co2(C9H4N2O4)2(H2O)8]·5H2O, contains two CoII ions that are bridged by two 1H-benzimidazole-5,6-dicarboxyl­ate ligands to form an M2L2 type complex (M = metal and L = ligand) There are two crystallographically distinct M2L2 units, each on an inversion centre, along with coordinated and uncoordinated water mol­ecules, in the asymmetric unit The CoII ions are octa­hedral Extensive hydrogen bonding exists between the complex and water mol­ecules, and this helps to stabilize the crystal structure One water molecule is disordered over two sites with occupancies 084:016

Journal ArticleDOI
TL;DR: The structure of lidocaine is characterized by the presence of two independent molcules in the asymmetric unit and by chains of hydrogen-bonded molcule in the crystal structure as mentioned in this paper.
Abstract: The title compound, commonly known as lidocaine, C14H22N2O, is a well known drug with local anaesthetic and anti-arrhythmic properties. Its structure has been reported previously, based on data of limited quality [Hanson & Banner (1974), Acta Cryst. B30, 2486–2488]. Results from a data collection at 173 K are now reported. The structure is characterized by the presence of two independent mol­ecules in the asymmetric unit and by chains of hydrogen-bonded mol­ecules in the crystal structure.

Journal ArticleDOI
TL;DR: In this paper, the packing of C13H14O2, a derivative of isocoumarin, is stabilized by intermolecular C-H center dot center dot centre dot center O interactions.
Abstract: In the title compound, C13H14O2, a derivative of isocoumarin, the packing is stabilized by intermolecular C-H center dot center dot center dot O interactions.

Journal ArticleDOI
TL;DR: The X-ray crystal structure of hexa-iodo-benzene, C6I6, was reported with greatly improved precision after redetermination at 100 K as mentioned in this paper.
Abstract: The X-ray crystal structure of hexa­iodo­benzene, C6I6, is reported with greatly improved precision after redetermination at 100 K. The compound is isostructural with hexa­chloro­benzene and hexa­bromo­benzene. The mol­ecule lies on an inversion centre.

Journal ArticleDOI
TL;DR: In this paper, the benzene ring of the anion makes dihedral angles of 59.17 and 60.59° with the mean planes through the quinolinium and benzene rings of the cation, respectively.
Abstract: In the title compound, C19H18NO2+. C7H7SO3−, the cation is almost planar and the benzene ring of the anion makes dihedral angles of 59.17 (9) and 60.59 (10)° with the mean planes through the quinolinium and benzene ring of the cation, respectively. The cations and anions are packed as alternate layers along the b axis. These layers are inter­connected through O—H⋯O and C—H⋯O inter­actions to form a three-dimensional network. The structure is stabilized by these inter­actions and C—H⋯π inter­actions.

Journal ArticleDOI
TL;DR: There are two molcules in the asymmetric unit of the title compound, C10H12N2O3, with almost identical conformations as mentioned in this paper, and the crystal structure is stabilized by inter-molecular N-H⋯O hydrogen bonds.
Abstract: There are two mol­ecules in the asymmetric unit of the title compound, C10H12N2O3, with almost identical conformations. The crystal structure is stabilized by inter­molecular N—H⋯O hydrogen bonds.

Journal ArticleDOI
TL;DR: The title compound, K3.5[H4.5α-PtMo6O24]·5.5H2O, containing the hexa-molybdoplatinate(IV) polyanion, was isolated at pH 2.85 as mentioned in this paper.
Abstract: The title compound, K3.5[H4.5α-PtMo6O24]·5.5H2O, containing the hexa­molybdoplatinate(IV) polyanion, was isolated at pH 2.85. The complete polyanion has no crystallographic symmetry. The [H4.5α-PtMo6O24]3.5− polyanions form an inversion-generated dimer, viz. [H9(PtMo6O24)2]7−, via seven strong hydrogen bonds, one of which is disordered. One K+ ion and one water O atom occupy inversion centres.

Journal ArticleDOI
TL;DR: In this paper, a three-dimensional hydrogen-bonded network of peroxide and water molecules is proposed to give the title hydrogen peroxide water solvate, C5H6N2O2·0.45H2O.
Abstract: Thymine crystallizes from 50% hydrogen peroxide to give the title hydrogen peroxide water solvate, C5H6N2O2·0.55H2O2·0.45H2O. The disordered peroxide and water mol­ecules occupy the same positions. Thymine mol­ecules are linked together by N—H⋯O hydrogen bonds forming chains parallel to the ac diagonal. Hydrogen peroxide mol­ecules are combined by O—H⋯O hydrogen bonds to give chains parallel to the c axis. Both kinds of chains are organized in a three-dimensional hydrogen-bonded network.

Journal ArticleDOI
TL;DR: In this article, single crystals of the MgZn2Ce alloy (magnesium dizinc cerium) were synthesized by a two-step method which couples the thermal treatment of pressed pellets of the pure elements with subsequent arc melting.
Abstract: Single crystals of the MgZn2Ce alloy (magnesium dizinc cerium) were synthesized by a two-step method which couples the thermal treatment of pressed pellets of the pure elements with subsequent arc melting. The compound crystallizes in a Heusler-type (MnCu2Al) structure in the space group Fm\overline{3}m, with one Zn site (site symmetry \overline{4}3m), one Ce and one Mg site (both with m\overline{3}m site symmetry). All inter­atomic distances indicate metallic type bonding.

Journal ArticleDOI
TL;DR: The self-assembly of 1,3-diiodo-tetra-fluoro-benzene (13DITFB) and bipyridine (44BPY), C10H8N2·C6F4I2, is driven by halogen bonding as discussed by the authors.
Abstract: The self-assembly of 1,3-diiodo­tetra­fluoro­benzene (13DITFB) and bipyridine (44BPY), C10H8N2·C6F4I2, is driven by halogen bonding. It results in infinite wave-like chains, with the two mol­ecules in a 1:1 mole ratio. Both molecules lie on crystallographic mirror planes, bisecting the central 44BPY C—C bond and passing through two opposite CF groups of 13DITFB. The N⋯I halogen-bonding inter­action is 2.902 (4) A, and the C—I⋯N angle is almost linear [175.6 (2)°]. The chain ⋯13DITFB⋯44BPY⋯ is polar, with all 13DITFB on the wave crest and all 44BPY at the bottom. This is in contrast to similar complexes obtained on self-assembly of 44BPY with 1,3-dibromo­tetra­fluoro­benzene (13DBrTFB), 1,4-diiodo­tetra­fluoro­benzene (14DITFB) or 1,2-diiodo­tetra­fluoro­benzene (12DITFB), where centrosymmetric wave-like chains are observed.

Journal ArticleDOI
TL;DR: In this paper, C13H14OS, a derivative of thioisocoumarin, the packing is stabilized by weak C-H⋯S, C−Hπ and π−π inter-actions.
Abstract: In the title compound, C13H14OS, a derivative of thio­isocoumarin, the packing is stabilized by weak C—H⋯S, C—H⋯π and π–π [separation 3.7481 (12) A] inter­actions.

Journal ArticleDOI
TL;DR: In this article, the two naphthyl systems are approximately perpendicular to each other and the two 4-cyano-benzyloxy rings are almost parallel to the other.
Abstract: In the title compound, C36H24N2O2, the two naphthyl systems are approximately perpendicular to each other and the two 4-cyano­benz­yloxy rings are almost parallel to each other. There are strong π–π inter­actions [3.835 (3) A] between neighbouring mol­ecules. The face-to-face π–π inter­actions between the benzene rings of neighbouring mol­ecules stabilize the crystal structure to form a one-dimensional chain structure along the a axis.

Journal ArticleDOI
TL;DR: The centrosymmetric title compound was obtained by the reaction of zinc(II) nitrate tetrahydrate with (pipzH2)(py-2,3-dc) as a proton-transfer compound in aqueous solution as discussed by the authors.
Abstract: The centrosymmetric title compound, {(C4H12N2)[Zn(C14H6N2O8)2]·4H2O}n or {(pipzH2)[Zn(py-2,3-dc)2]·4H2O}n, where py-2,3-dcH2 is pyridine-2,3-dicarboxylic acid and pipz is piperazine, was obtained by the reaction of zinc(II) nitrate tetra­hydrate with (pipzH2)(py-2,3-dc) as a proton-transfer compound in aqueous solution. Each ZnII (site symmetry {\overline 1}) is coordinated in a distorted octa­hedral geometry by four O atoms and two N atoms from two bidentate (py-2,3-dc)2− ligands, which also act as bridging ligands between ZnII atoms. The four donor atoms of the two coplanar (py-2,3-dc)2− anions form a square-planar arrangement around the ZnII centre. In the crystal structure, extensive O—H⋯O, N—H⋯O and C—H⋯O hydrogen bonds, as well as ion pairing and π–π stacking [with a distance of 3.8693 (8) A between two aromatic rings] between different fragments, play an important role in the stabilization of the supra­molecular structure.