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Journal logoIUCrDATA
ISSN: 2414-3146

July 2016 issue

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Cover illustration: In the cage compound hexa­cyclo­[7.5.1.01,6.06,13.08,12.010,14]penta­decane-7,15-dione, an unusually long C-C cyclo­butane bond length [1.607 (3) Å] is present. Only one very weak inter­molecular hydrogen-bonding inter­action is found in the crystal packing. See: Kotha, Bandi, Gunta & Gaddamedi [IUCrData (2016). 1, x161173].

metal-organic compounds


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In the title compound, the Ni2+ cation is coordinated by two terpyridine ligands with a slightly distorted NiN6 coordination polyhedron. It crystallizes as a hemihydrate with two perchlorate anions to compensate the charges.

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The ZnII atom in the title compound has a τ4 index of 0.85, indicative of a distorted tetra­hedral coordination environment, defined by two N atoms of the heterocyclic ligand and two Cl atoms.

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The crystal structure of the dinuclear compound di-μ-bromido-bis­[bromido­(4,4′-dihy­droxy-2,2′-bi­pyridine-κ2N,N′)copper(II)] consists of five-coordinate CuII atoms in square-pyramidal Br3N2 environments. The dimer exhibits π–π stacking inter­actions and hydrogen bonding between the hy­droxy group and the terminal halogen atoms of adjacent mol­ecules.

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Three kinds of bridging ligands, 4,4′-oxydibenzoate, 4-(4-carb­oxy­phen­oxy)benzoate and 3-(pyridin-4-yl)-5-(pyridin-3-yl)-1H-1,2,4-triazole, link the CdII cations to form the title polymeric complex, [Cd2(C14H8O5)(C14H9O5)2(C12H9N5)2]n, in which each CdII cation is in a distorted N2O5 penta­gonal–bipyramidal coordination geometry. The 4,4′-oxydibenzoate dianion has 2 symmetry, with the central O atom located on a twofold rotation axis.

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In the compound [Na2(C16H7Cl3N5O2)2(CH4O)4]·C4H10O·2CH4O, the central pyrazolo­[3,4-d]pyrimidine system makes dihedral angles of 82.98 (7)° with the tri­chloro­phenyl ring and 13.11 (15)° with the pyridine ring. The sodium ion has an octa­hedral environment, coordinated by four methanol mol­ecules and two pyridine rings.

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In the title bis-chelated palladium complex, the metal exhibits a square-planar coordination geometry with the N,S-chelating ligands arranged in a trans configuration.

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A solvated nickel hydrogen phthalate (Hpht) coordination complex with N,N′-(ethane-1,2-di­yl)bis­(isonicotinamide) (ebin) co-ligands, {[Ni(Hpht)2(ebin)2(H2O)2].6H2O}, was isolated and structurally characterized. Supra­molecular layers form via O—H⋯O and O—H⋯N hydrogen bonding.

organic compounds


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3,4-Di­meth­oxy­benzaldehyde (C9H10O3) is almost planar. The crystal contains no hydrogen bonds.

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In the title iso­indole, the meth­oxy­phenyl ring is oriented at an angle of 9.5 (1)° with respect to the thia­zole ring. In the crystal, mol­ecules are linked via C—H⋯O inter­actions, forming C(7) chains along [010].

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Carb­oxy­lic acid inversion dimers occur in the crystal of 2-(4,6-dimethyl-1-benzo­furan-3-yl)acetic acid.

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In ethyl 2-[(5Z)-5-(4-meth­oxy­benzyl­idene)-2,4-dioxo-1,3-thia­zolidin-3-yl]acetate, the dihedral angle between the benzene and heterocyclic rings is 1.49 (6)°.

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Indazolyl derivatives are heterocyclic compounds with important pharmacological activities. Ethyl 2-(6-nitro-2H-indazol-2-yl)acetate is a new derivative.

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The crystal structure of 2-(3-benzoyl­thio­ureido)-3-phenyl­propanoic acid features inversion-related pairs of O—H⋯O and N—H⋯S hydrogen bonds, which together generate [20\overline{1}] chains.

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In the crystal of ethyl 1-benzyl-2-(3-chloro­phen­yl)-1H-benzimidazole-5-carboxyl­ate, inversion dimers linked by pairs of C—H⋯O inter­actions generate R_{2}^{2}(22) loops.

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In the cation of the salt 2-methyl­pyridinium 2-carb­oxy-6-nitro­benzoate, the pyridine ring is protonated at the N atom and the anion is deprotonated at one of the hy­droxy O atoms. The crystal structure is stabilized by N—H⋯O, O—H⋯O and C—H⋯O hydrogen bonds, and also by a π–π inter­action.

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In the 2-amino-4-methyl­pyridinium cation, the pyridine ring is protonated at the N atom and the 2-(3-methyl­phen­yl)acetate anion is deprotonated at the hy­droxy O atom. The mol­ecular structure is stabilized by N—H⋯O hydrogen bonds and the crystal structure features N—H⋯O, C—H⋯O, C—H⋯π and π–π inter­actions.

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The title compound is a fungal-transformed metabolite of medroxyprogesterone comprised of one cyclo­hexa­none ring, two cyclo­hexane rings and one cyclo­pentane ring fused together. The cyclo­hexa­none ring has a half-chair conformation, while the cyclo­hexane rings possess chair conformations and the cyclo­pentane ring adopts an envelope conformation.

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The title salt consists of a 1H-benzo[d]imidazol-3-ium cation and a (Z)-carboxyprop-2-enoate anion. The crystal structure features N—H⋯O and C—H⋯O hydrogen bonds.

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(E)-1-(4-Hy­droxy­benzyl­idene)-4-methyl­thio­semicarbazide is derived from methyl­thio­semicarbazide and hy­droxy­benzyl­idene fragments with a trans configuration at the C=N bond. The structure is stabilized by inter­molecular N—H⋯S, N—H⋯O and O—H⋯S hydrogen bonds that form two-dimensional chains along the a and b axes.

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The title iso­indole crystallizes with two independent mol­ecules (A and B) in the asymmetric unit whose geometrical features are similar. In the crystal, A mol­ecules are linked via C—H⋯N hydrogen bonds which form chains along the c axis. C—H⋯O inter­actions link B mol­ecules into dimers.

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In the title compound, a new indazole derivative, the indazole ring system makes a dihedral angle of 64.73 (12)° with the pyrrole ring. In the crystal, mol­ecules are linked by C—H⋯π inter­actions, forming undulating sheets parallel to the ab plane.

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5,7,12,14-Tetra­hydro-5,14:7,12-bis­([1,2]benzeno)­penta­cene-6,13-diol, C34H22O2, used in the synthesis of polymers of intrinsic microporosity (PIM) membranes, recrystallizes from DMF, as a DMF solvate.

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The title imidazole derivative is T-shaped, with the 4-cyano­benzene and 4-fluoro­benzyl rings inclined to the imidazole ring system by 32.93 (11) and 83.7 (1)°, respectively.

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In the title mol­ecular salt, the cation is protonated at the N atom of the imidazole ring and the anion is deprotonated at the hy­droxy O atom. In the crystal, the anion and cation are liked via two N—H⋯O hydrogen bonds, forming an R_{2}^{2}(8) ring motif.

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The mol­ecular and crystal structure of 2-[(5-amino-1,3,4-thia­diazol-2-yl)sulfan­yl]-N-(4-chloro­phen­yl)acetamide is reported. The crystal structure is stabilized through inter­molecular N—H⋯N and N—H⋯O hydrogen bonds.

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In the title imidazo[2,1-b][1,3,4]thia­diazole derivative, the tri­chloro­benzene and thia­diazol rings are inclined to one another by 29.26 (17)°. In the crystal, a series of N—H⋯O, N—H⋯N and C—H⋯O hydrogen bonds link the mol­ecules to form slabs parallel to the bc plane.

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In the cation of the title mol­ecular salt, the pyridine ring is protonated at the N atom and the anion is deprotonated at the hy­droxy O atom. In the crystal, anions and cations are linked by N—H⋯O and C—H⋯O hydrogen bonds, forming slabs parallel to the ab plane.

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The title compound is almost planar (r.m.s. deviation = 0.038 Å) and an intra­molecular N—H⋯O inter­action closes an S(6) ring. In the crystal, aromatic π–π stacking inter­actions occur [inter-centroid distance = 3.65 (2) Å].

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The mol­ecular and crystal structure of 5-(2,4-di­chloro­phen­oxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde is reported. The crystal structure is stabilized through inter­molecular hydrogen bonds and weak inter­actions.

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In the title mol­ecule, the n-decyl chains in extended conformation form the inter­ior of the bilayer structure while weak C—H⋯O inter­actions help to stabilize the exterior surfaces.

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In the title 1,8-naphthyridine derivative, the central fused three-ring oxadi­aza­borininona­phthyridine system is planar (r.m.s. deviation of 0.03 Å). The phenyl ring lies in the plane of this ring system, making a dihedral angle of 0.61 (14)°, and is inclined to the pyridine ring by 9.02 (19)°.

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The title benzamide derivative crystallized with one half-mol­ecule in the asymmetric unit, the whole mol­ecule being generated by inversion symmetry. The compound has a twisted conformation with the dihedral angle between the amide group and the benzene ring being 52.4 (2)°.

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In the title cage compound, an unusually long C—C cyclo­butane bond length [1.607 (3) Å] is present. Only one very weak inter­molecular hydrogen-bonding inter­action is found in the crystal packing.

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In the title dibenzo[b,d]silole mol­ecule, the butyl group displays an extended conformation, with a C—C—C—C torsion angle of 176.8 (2)°.

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In 1-(4-fluoro­phen­yl)-4,4,6-tri­methyl­tetra­hydro­pyrimidine-2(1H)-thione, the di­hydro­pyrimidine ring is in a flattened boat conformation with deviations of 0.135 (2) and 0.371 (2) Å for the flurophenyl-substituted N atom and the dimethyl-substituted C atom, respectively from the four other essentially planar atoms. In the crystal, pairs of mol­ecules related by twofold rotation axes are linked by N—H⋯S hydrogen bonds forming dimers.

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The title compound, C18H17NO2, crystallized with two independent mol­ecules (A and B) in the asymmetric unit. The dihedral angle between the naphthalene ring system and the benzene ring is 74.67 (10)° in mol­ecule A and 78.81 (9)° in mol­ecule B.

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In the title compound, the indole ring is inclined to the central pyrrole ring by 25.7 (2)°. The chloro­benzene ring and the bromo­benzene rings subtend dihedral angles of 56.5 (2) and 53.4 (2)°, respectively, with the central pyrrole ring.

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The crystal structure of 4-chloro-1-[2-(2-chloro­phen­yl)eth­yl)-2-nitro­benzene is reported. The crystal structure features C—H⋯O hydrogen bonds and π–π inter­actions.

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In the crystal, the title compound forms helical supra­molecular chains running parallel to the b axis via weak C—H⋯O hydrogen bonds.
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