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ISSN: 2414-3146

September 2016 issue

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Cover illustration: In ([eta]5-2,4- di­methyl­cyclo­penta­[b]indol­yl)([eta]5-penta­methyl­cyclo­penta­dien­yl)zirconium(IV) dichloride, the dihedral angle between the planes of rings coordinated to Zr is 51.6 (2)°. The crystal structure features H...Cl and C-H...[pi] inter­actions. See: Medvedev, Ryabov, Uborsky, Kononovich, Izmer & Voskoboynikov [IUCrData (2016). 1, x161408].

metal-organic compounds


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In the structure of (η5-2,4- di­methyl­cyclo­penta­[b]indol­yl)(η5-penta­methyl­cyclo­penta­dien­yl)zirconium(IV) dichloride, the dihedral angle between the planes of rings coordinated to Zr is 51.6 (2)°.

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The coordination polymer [Ba(tfBDC)(DMF)(EtOH)] has been synthesized by a diffusion controlled synthesis from EtOH/DMF solution (tfBDC2− = tetra­fluoro­terephthalate). BaO8 polyhedra are connected by bridging tfBDC2− ligands to form a three-dimensional network structure.

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In the title complex, the vanadium(IV) cations are coordinated by two monoanionic bidentate Schiff base ligands and two N atoms of two di­methyl­amide anions, forming distorted octa­hedral complexes.

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In the crystal structure of the title compound, the TiIV atoms are coordinated by a dianionic tetra­dentate Schiff base ligand and two O atoms of two isopropoxide anions, forming a distorted octa­hedral coordination sphere.

organic compounds


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1,4-[4-(9,17-Di­thia­[3.3]meta­cyclo­phane)]-1,3-butadiyne is generated by a crystallographic inversion centre at the mid-point of the central C—C bond. Both cyclo­phane units exist in cisoid pseudo-boat–chair chair–boat conformations. In the crystal, the mol­ecular packing is controlled by van der Waals inter­actions.

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The title compound, crystallized with two independent mol­ecules (A and B) in the asymmetric unit. Both mol­ecules have an E conformation about the C=C bond of the prop-2-en-1-one unit. In the crystal, the two mol­ecules are linked by an N—H⋯O hydrogen bond.

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The mol­ecular and crystal structures of the protonated N,N′-diphenyl-4-meth­oxy­benzamidine derivative are reported as a nitrate salt.

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Hydrogen-bonded chains propagating along [001] occur in the crystal of the title salt.

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The meth­oxy groups attached to the imidazolium ring of the cation adopt an anti conformation. In the crystal, weak inter-ionic C—H⋯F contacts are observed.

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The title 13-membered benzo[4,5]imidazo[1,2-d][1,2,4]triazine fused-ring system (r.m.s. deviation = 0.028 Å), makes a dihedral angle of 53.13 (7)° with the attached di­fluoro­phenyl ring and 79.98 (7)° with the attached pyridine ring. The crystal packing features aromatic π–π inter­actions between the 13-membered rings [shortest distance between ring centroids = 3.5682 (8) Å].

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The cation is protonated at the pyridine N atom and the anion is deprotonated. In the crystal, N—H⋯O and O—H⋯O hydrogen bonds and C—H⋯O inter­actions link the components into a three-dimensional network.

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In both the R- and S-efonidipine mol­ecules, the six-membered rings of the dioxaphosphinanyl moieties display a chair conformation and the di­hydro­pyridine rings display a flattened boat conformation. In the crystal, N—H⋯O, C—H⋯O hydrogen bonds and weak C—H⋯π inter­actions link the mol­ecules into a three-dimensional supra­molecular structure.

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The title salt contains two cations and two anions in the asymmetric unit. In the crystal, N—H⋯O hydogen bonds link the components into [010] chains, which feature R_{2}^{2}(8) loops. The crystal structure is consolidated by weak C—H⋯O and π–π inter­actions, forming a three-dimensional network.

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The cation is protonated at the pyridine N atom and the anion is deprotonated at the hydroxyl O atom. The mol­ecular structure is stabilized by weak N—H⋯O hydrogen bonds and the crystal structure features N—H⋯O, hydrogen bonds, C—H⋯O and C—H..π inter­actions.

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The mol­ecular and crystal structure of butyl 2-[(azido­carbon­yl)amino]­benzoate is reported. The crystal packing is stabilized by C—H⋯π hydrogen bonds and offset π–π stacking inter­actions.

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Nitramines have received considerable inter­est from organic chemists due to the large reactivity. The title compound was prepared by nitration of 4-fluoro-N-methyl­nitramine. In the crystal, mol­ecules are connected by weak C—H⋯F and C—H⋯O bonds.

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The whole mol­ecule of the title di­cyano­ethene derivative is generated by inversion symmetry. The pyridine ring is inclined to the plane of the di­cyano­ethene unit (N≡C—C=C—C≡N) by 20.2 (4)°. In the crystal, mol­ecules are linked by C—H⋯O and C—H⋯N hydrogen bonds, forming sheets parallel to (1\overline{2}1), and enclosing R_{2}^{2}(10), R_{2}^{2}(22) and R_{4}^{4}(22) ring motifs.

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The perchlorate salt of the histamine dication crystallizes in the monoclinic space group P21/c with two formula units in the asymmetric unit. One of the histidine dications is disordered and two of the four perchlorate anions are disordered.

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In the title organic salt complex, the cations are protonated at the pyridine N atoms and the anions are deprotonated at the hydroxyl O atoms. The crystal structure is formed by N—H⋯O and weak C—H⋯O hydrogen bonds, completed by π–π inter­actions.

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In the title mol­ecular salt, the conformation of the anionic tetra­thia­calix[4]arene, which is cone-shaped, is primarily determined by intra­molecular O—H⋯O hydrogen bonds.

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The di­hydro­pyrazine ring of the title compound has a screw-boat conformation. The two pyridine rings are inclined to the mean plane of the di­hydro­pyrazine ring by 30.78 (11) and 39.37 (9)°, and to one another by 62.53 (10)°.

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The crystal structure of 4,7-di­chloro-1H-indole-2,3-dione is reported. In the crystal, mol­ecules are linked by N—H⋯O, C—H⋯O and π–π inter­actions.

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In the crystal struture of the title compound, mol­ecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers with an R_{2}^{2}(8) ring motif. Within the dimers, which stack along the a-axis direction, there is a weak π–π inter­action [centroid-to-centroid distance = 3.5428 (11) Å] involving inversion-related thio­phene rings.

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The synthesis and crystal structure of the title imidazolium salt are reported.

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The asymmetric unit of the title mol­ecular salt comprises a pyridinium cation and an I anion. The cation exists in an E,E conformation with respect to the two C=C bonds, and is relatively planar with the pyridinium ring being inclined to the benzene ring by 10.8 (2) °.

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The asymmetric unit of the title compound, contains two crystallographically independent mol­ecules (A and B) with nearly matching conformations [r.m.s. overlay fit for the non-hydrogen atoms = 0.011 (1) Å]. The two mol­ecules are linked by a pair of O—H⋯O hydrogen bonds, enclosing an R_{2}^{2}(8) ring motif, and forming an AB dimer.

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The title compound, C19H18N2O2, crystallizes with two independent mol­ecules in the asymmetric unit which differ significantly in conformation. The two mol­ecules are linked via C—H⋯O hydrogen bonds, forming dimers which pack in rows approximately parallel to the c axis.

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The title mol­ecule is essentially planar and contains one of the three methyl groups from the tert-butyl group within the plane. A mirror plane through the plane of the mol­ecule allows the third methyl group outside the plane to be symmetrically generated opposite the second one.

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Pyrazine compounds have received considerable inter­est from organic chemists due to their large reactivity. The title compound was obtained by reaction of 2-amino­pyrazine with isobutyryl chloride. In the crystal, mol­ecules are connected by I⋯N halogen bonds.

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The N—N bond length in the title compound indicates significant double-bond character. In the crystal, mol­ecules are connected by C—H⋯O hydrogen bonds, forming zigzag chains.

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In the crystal title compound, a thio­semicarbazide derivative, mol­ecules are linked via O—H⋯N and N—H⋯O hydrogen bonds, forming chains along [001]. The chains are linked by O—H⋯S and N—H⋯S hydrogen bonds, forming a three-dimensional framework.

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The cation is protonated at the amine N atom and the anion is deprotonated at one of the carb­oxy­lic acid hy­droxy groups. The crystal structure features weak N—H⋯O and O—H⋯O hydrogen bonds.

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The crystal structure of the title compound features N—H⋯O and O—H⋯O hydrogen bonds, and C—H⋯O and C—H⋯π inter­actions.

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In the structure of 5,7-di­chloro-1H-indole-2,3-dione, the mol­ecules dimerize through two N—H⋯O hydrogen bonds.
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