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Journal logoIUCrDATA
ISSN: 2414-3146

April 2016 issue

Highlighted illustration

Cover illustration: In the crystal of (25R)-3[beta],16[beta]-Diacet­oxy-23-acetyl-22,26-ep­oxy­cholesta-5,22-diene n-hexane 0.8-solvate, the disordered n-hexane solvent of crystallization is agglomerated in channels oriented parallel to [100]. The steroid presents a conformation almost identical to that of its previously characterized benzene monosolvate. See: Hernández Linares, Carrasco-Carballo, Guerrero-Luna, Bernès & Aguirre Hernández [IUCrData (2016). 1, x160622].

metal-organic compounds


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The palladium(II) ion lies on a center of symmetry, chelating by the two bidentate Schiff base ligands in a trans-square-planar geometry. The complex has almost coplanar atoms with exception of the hexyl chains.

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In title complex salt, the secondary amine of 9-amino­acridine coordinates with platinum(II), leading to imine–platinum complex cation formation, proton rearrangement, and strained 9,10-di­hydro­acridin-9-imine formation.

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The mol­ecules of the title compound form crosswise chains by C≡C—H⋯π inter­actions.

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The structure of the title complex determined at 296 K has a disordered methyl group in one valine ligand, a feature which was not observed in the structures previously reported at low temperatures.

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Di(pyridin-2-yl)amine (dpa) ligands chelate ZnII ions to form [Zn(dpa)]2+ units, and these units are connected by the muconate ligands, forming chains. The solvate water mol­ecules are connected to these chains through hydrogen bonds, forming a two-dimensional network.

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The new ionic compound [Na2(THF)4(μ-THF)(μ-DMF)2]2+[Fe2(S2C6H2Cl2)4]2− was synthesized and the crystal structure was solved by X-ray diffraction, showing that in the cation, tetra­hydro­furan and di­methyl­formamide act as bridging mol­ecules.

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In the title complex, the PdII atom is tetra­coordinated in a square-planar coordination geometry. In the crystal, mol­ecules are linked by pairs of C—H⋯Cl hydrogen bonds, forming inversion dimers.

organic compounds


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In the title compound, the quinoline nucleus is substituted by one chlorine, one phenanthrene, and one pyrrolidinone.

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The title mol­ecule is built up from fused six- and seven-membered rings with a p-toluene­sulfonyl group as a substituent.

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In the crystal of the title compound, inversion dimers are formed through pairs of N—H⋯S hydrogen bonds. These units are further are linked by C—H⋯O and C—H⋯N hydrogen bonds, forming slabs parallel to (001).

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In the crystal structure of the title compound, N—H⋯N hydrogen bonds form sheets parallel to (010).

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In the crystal, supra­molecular layers propagating in the ac plane are formed via C—H⋯O hydrogen bonds.

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In the title compound, a luminescent chemosensor for the selective detection of Fe3+, the quinoline ring is inclined to the pyrene ring by 30.62 (5)°. In the crystal, mol­ecules are linked by pairs of C—H⋯O hydrogen bonds forming inversion dimers, with an R_{2}^{2}(14) ring motif, flanked by two R_{2}^{1}(7) ring motifs.

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The title compound crystallizes with two independent mol­ecules in the asymmetric unit. The two mol­ecules have the same conformation and are linked via two N—H⋯O hydrogen bonds, forming dimers with an R_{2}^{2}(8) loop.

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The phenyl ring is almost perpendicular to the mean plane through the indoline ring system. The mol­ecules are linked by C—H⋯O hydrogen bonds and by π–π inter­actions.

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The sterically bulky diisopropyl aniline has been successfully condensed on pyrene-4,5,9,10-tetra­one and the resulting tetra­imine structurally characterized.

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The compound contains the di­hydro­benzo­furan moiety, which is present in the physiologically active components of many medicinal plants. In the crystal, there are weak inter­molecular C—H⋯Br inter­actions.

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In the title compound, the imidazole ring forms dihedral angles of 9.2 (2), 10.9 (2) and 12.5 (2)° with the thio­phene, phenyl and meth­oxy-substituted benzene rings, respectively. There are two intra­molecular C—H⋯N hydrogen bonds forming S(5) and S(6) rings and one intra­molecular C—H⋯O hydrogen bond forming an S(6) ring.

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In the title compound, the indole, naphthalene and benzoyl rings are inclined to the central pyrrole ring by 29.09 (9), 49.92 (9) and 45.95 (12) °, respectively. In the crystal, pairs of N—H⋯O and N—H⋯N hydrogen bonds link the mol­ecules to form chains along [101], enclosing R_{2}^{2}(10) and R_{2}^{2}(16) ring motifs.

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The pyridine and phenyl rings are inclined by 50.47 (2)°. The hydroxyl group is coplanar with the phenyl ring. In the crystal, pairs of C—H⋯O hydrogen bonds form R_{2}^{2} (10) ring motifs.

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The nitro substituent is nearly coplanar with the indazolyl moiety, while the ethyl group is twisted well out of the latter plane. Globally, the mol­ecules pack in layers parallel to the ab plane.

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The title compound, is a combined product of 2,6-di­hydroxy­benzene and tetra­deca­nal. It was isolated from the Indian spice Myristica malabarica and is a key pharmacophore against the protozoan parasitic disease Leishmaniasis.

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The title compound contains a fused ring system and a carbo­thio­amide group as a substituent on the pyrazolidine ring. The mean planes of the two fused six- and five-membered rings are inclined to one another by 20.35 (6)°. In the crystal, mol­ecules are linked by N—H⋯N and N—H⋯S hydrogen bonds, forming chains running parallel to [100].


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In the crystal, N—H⋯N hydrogen bonds involving the indole NH group and the cyanide nitro­gen atom lead to the formation of a two-dimensional supra­molecular network lying parallel to (011).

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In the 1:1 adduct, C9H7N·C7H7NO2, the carboxyl group is twisted at an angle of 5.42 (8) Å with respect to its attached benzene ring. In the crystal, the carb­oxy­lic acid mol­ecule is linked to the quinoline mol­ecule by an O—H⋯N hydrogen bond. The 4-amino­benzoic acid mol­ecules are linked by N—H⋯O hydrogen bonds, forming sheets propagating in (001).

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The crystal and mol­ecular structure of the coumarin derivative 7-hy­droxy-4-(hy­droxy­meth­yl)coumarin is reported. In the crystal, two classical O—H⋯O hydrogen bonds generate an extensive three-dimensional network structure.

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In the title compound, the side chain (including the Br atom) has a trans–gauche conformation. In the crystal, mol­ecules are linked by weak C—H⋯O hydrogen bonds, forming a three-dimensional network.

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The title compound crystallizes with three sulfamerazine mol­ecules and three tetra­hydro­furan solvent mol­ecules in the asymmetric unit.

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The indole unit is essentially coplanar and the dihedral angles between the central pyrrole ring and the pendant indole ring system and the nitro­benzene ring are 44.1 (2) and 51.3 (2)°, respectively.

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The title compound, synthesized by the condensation reaction of 2-methyl-4,6-di­phenyl­aniline and ace­naphthyl­ene-1,2-dione, crystallizes with two independent mol­ecules in the asymmetric unit. The two mol­ecules differ essentially in the orientation of the phenyl ring at position 3′ of the terphenyl group with respect to the central ring of this unit. In mol­ecule A this dihedral angle is 16.68 (14)°, while in mol­ecule B the corresponding angle is 33.10 (16) °.

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Imidazole derivatives are heterocyclic compounds with important pharmacological activities. Ethyl 2-(2-methyl-4-nitro-1H-imidazol-1-yl)acetate is a new derivative.

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In the title compound, the plane of the propyl group is arched over the almost planar nine-membered fused-ring system [maximum deviation = 0.0202 (17) Å], making a dihedral angle of 71.97 (17)°.

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1,3-Di­bromo-2-methyl-5-nitro­benzene crystallizes with two independent mol­ecules in the asymmetric unit. In one mol­ecule, the Br atoms lie almost in the plane of the benzene ring and the methyl C atom has a deviation of 0.038 (4) Å. In the other mol­ecule, the opposite is observed.

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In the mol­ecule, the butyl group adopts an extended conformation and the dioxaborolane ring has a twisted conformation on the C—C bond. In the crystal, there are no significant intermolecular interactions present.

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1,2,3,3-Tetra­methyl-7-nitro-3,4-di­hydro­isoquinolinium tetra­fluoro­borate was prepared by methyl­ation methods and its crystal structure determined. The crystal packing is governed by means of weak C—H⋯F contacts, which lead to the formation of a three-dimensional network.

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The mol­ecule of the title compound is U shaped with the central C—S—N—C segment having a torsion angle of 63.2 (4)°. The crystal structure features strong N—H⋯O hydrogen bonds that form infinite [100] C(4) chains. Mol­ecules in adjacent chains are inter­linked via C—H⋯O, forming C(7) chains and resulting in a two-dimensional network in the ab plane; adjacent networks are connected by short Br⋯Br contacts, so that a three-dimensional supra­molecular architecture ensues.

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The title solvate has the disordered n-hexane solvent distributed in channels oriented parallel to [100].

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In the crystal of trimethyl 3,3′,3′′-(benzene-1,3,5-tri­yl)tripropynoate, a system of new hydrogen-bond ring motifs involving C—H⋯O inter­actions give rise to the formation of layers of mol­ecules, which are connected to each other via weak C—H⋯O and C—H⋯π contacts to complete the supra­molecular packing structure.

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In the crystal, the N—H⋯N and N—H⋯S hydrogen bonds form chains of alternating cations and anions running parallel to the c axis.

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In the title compound, there is a weak intra­molecular C—H⋯O contact which leads to a planar acryl­amide moiety. The phenyl ring forms a dihedral angle of 8.30 (2)° with the mean plane of the acryl­amide moiety. The benzyl group is inclined to the mean plane of the cinnamamide unit by 76.99 (2)°.

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The title compound is relatively planar with the mean plane of the but-3-en-2-one group and the eth­oxy group making dihedral angles of 5.03 (8) and 5.37 (15)°, respectively, with the plane of the central benzene ring. In the crystal, mol­ecules are linked by two pairs of C—H⋯O hydrogen bonds, forming inversion dimers.

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In the title mol­ecule, the fused 1,4-thia­zepinone ring adopts a near twist-boat conformation. In the crystal, mol­ecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers with an R_{2}^{2}(8) ring motif.

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In the title compound, the phenyl ring is inclined to the almost planar (r.m.s. deviation = 0.027 Å) indoline ring system by 69.33 (7)°. In the crystal, mol­ecules are linked by C—H⋯O hydrogen bonds.

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The benzodiazepin-2-one moiety of the title compound is substituted by a phenyl ring and a disordered ethyl group. In the crystal, mol­ecules are linked by a pair of C—H⋯O hydrogen bonds, forming inversion dimers.

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The two independent zwitterions in the asymmetric unit are approximately planar. Intra­molecular N—H⋯O hydrogen bonds occur and the aromatic rings have a trans configuration with respect to the azo double bond. In the crystal, the mol­ecules are linked via N—H⋯O hydrogen bonds and π–π stacking, forming a three-dimensional supra­molecular network

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In the crystal, a strong N—H⋯O hydrogen bond links the mol­ecules, forming chains running along the c axis. The chains are linked by weak C—H⋯π inter­actions, forming layers parallel to the ac plane.

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The title compound represents the first symmetrically substituted 4-cyano­pyrazole. The 4-cyano group lies in the plane of the pyrazole ring and has a linear C—C≡N bond angle of 179.2 (1)°. In the crystal, mol­ecules are linked via N—H⋯N hydrogen bonds, forming inversion dimers with an R_{2}^{2}(6) ring motif.

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There are two independent mol­ecules in the asymmetric unit of the title compound that differ considerably in their conformations. Intra­molecular O—H⋯N and inter­molecular N—H⋯O hydrogen bonds are present. C—H⋯π inter­actions are also observed.

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In the title compound, the bicyclic triazolo­thia­diazole core is planar (r.m.s. deviation of 0.018 Å) and the phenyl rings are inclined to its mean plane by 7.66 (7) and 71.79 (7)°.

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The title compound has three independent mol­ecules in the asymmetric unit which differ in the conformations of the substituents on the pyrazole ring. Extensive O—H⋯O, O—H⋯N, N—H⋯O and C—H⋯O hydrogen bonding is seen in the crystal.

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The conformation of the title mol­ecule, is partially determined by an intra­molecular N—H⋯O hydrogen bond, forming an S(6) loop, and an N—H⋯π inter­action involving the centroid of the 4-chloro­phenyl ring. In the crystal, mol­ecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers with an R_{2}^{2}(20) ring motif.

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There is a short O—H⋯N contact in the mol­ecule making an S(5) ring motif. In the crystal, there is a disordered and partially occupied ethan-1,2-diol solvent mol­ecule present, located about an inversion centre, which links the title mol­ecules via O—H⋯O and C—H⋯O hydrogen bonds, forming chains propagating along the a-axis direction.

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In the crystal, the title compound, C10H9FN4OS, forms a helical chain via an N—H⋯O hydrogen bond.

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In the title compound, the phthalazine ring is fused with a cinnoline ring and their mean planes are inclined to one another by 46.56 (5)°. In the crystal, C—H⋯O hydrogen bonds link the mol­ecules into chains along [010].

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The title compound has a planar structure (r.m.s. deviation = 0.062 Å). In the crystal, mol­ecules are linked by N—H⋯O and C—H⋯O hydrogen bonds, forming layers parallel to the ab plane.

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The crystal structure of 4-chloro-1H-indole-2,3-dione is reported. In the crystal, N—H⋯O and C—H⋯Cl inter­actions are present.

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In the crystal, the mol­ecules are linked by C—H⋯O hydrogen bonds, forming chains parallel to the b axis.

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The mol­ecule of the title compound is planar (r.m.s deviation of 0.019 Å). In the crystal, mol­ecules are linked by pairs of N—H⋯O hydrogen bonds, forming inversion dimers with an R_{2}^{2}(8) ring motif. The dimers are linked by I⋯O close contacts [3.078 (2) Å], forming chains along [10\overline{1}].

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The carbazole ring system of the title compound is planar with the ethyl substituent almost orthogonal to that plane. Weak halogen–carbon contacts are found in the crystal structure.