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2-(2-Nitro-anilino)-4,5,6,7-tetra-hydro-benzo[b]thio-phene-3-carbonitrile.

ABSTRACT: The title compound, C(15)H(13)N(3)O(2)S, was synthesized by the reaction of 2-amino-5,6,7,8-tetra-hydro-4H-cyclo-hepta-[b]thio-phene-3-carbonitrile and o-fluoro-nitro-benzene. The dihedral angle between the thio-phene and nitro-phenyl rings is 75.15?(2)°. In the crystal, inter-molecular N-H?N and C-H?O inter-actions lead to the formation of a supra-molecular chain extending along the c-axis direction.

SUBMITTER: Mendonca Junior FJ

PROVIDER: S-EPMC2983395 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature

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2-(2-Nitro-anilino)-4,5,6,7-tetra-hydro-benzo[b]thio-phene-3-carbonitrile.

Mendonça Junior Francisco J B FJ de Lima Maria do Carmo A Mdo C Galdino Suely L SL Pitta Ivan R IR de Simone Carlos A CA

Acta crystallographica. Section E, Structure reports online 20100911 Pt 10

The title compound, C(15)H(13)N(3)O(2)S, was synthesized by the reaction of 2-amino-5,6,7,8-tetra-hydro-4H-cyclo-hepta-[b]thio-phene-3-carbonitrile and o-fluoro-nitro-benzene. The dihedral angle between the thio-phene and nitro-phenyl rings is 75.15 (2)°. In the crystal, inter-molecular N-H⋯N and C-H⋯O inter-actions lead to the formation of a supra-molecular chain extending along the c-axis direction. ...[more]

PMID: 21587533

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2-Amino-4,5,6,7-tetra-hydro-benzo[b]thio-phene-3-carbonitrile.

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Ethyl 2-(3,3-dibutyl-thio-ureido)-4,5,6,7-tetra-hydro-benzo[b]thio-phene-3-carboxyl-ate.

Project description:In the title compound, C(20)H(32)N(2)O(2)S(2), the cyclo-hexene ring is disordered over two half-boat conformations with occupancy factors of 0.71:0.29. One n-butyl chain is also disordered over two positions with occupancy factors of 0.83:0.17. The mol-ecular conformation is stabilized by an intra-molecular N-H?O hydrogen bond.

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2-[(2-Chloro-benzyl-idene)amino]-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carbonitrile.

Project description:In the title compound, C(16)H(13)ClN(2)S, the mean planes fitted through all non-H atoms of the heterocyclic five-membered and the benzene rings are oriented at a dihedral angle of 5.19?(7)°. In the crystal, a weak C-H?? inter-action occurs, along with weak ?-? inter-actions [cenroid-centroid distance = 3.7698?(11)?Å].

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2-[(1,3-Benzodioxol-5-yl-methyl-idene)amino]-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carbonitrile.

Project description:The title compound, C(17)H(14)N(2)O(2)S, crystallizes with two roughly planar mol-ecules in the asymmetric unit, in which the dihedral angles between the 1,3-benzodioxole-5-carbaldehyde moiety and the heterocyclic five-membered ring are 3.76?(5) and 5.33?(12)°. In each mol-ecule, a short C-H?S contact generates an S(5) ring. In the crystal, pairs of mol-ecules are linked by a weak C-H?N inter-action, forming dimers.

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2-Anilino-4-(1,3-benzothia-zol-2-yl)-5-(4-chloro-benzo-yl)thio-phene-3-carbonitrile.

Project description:In the title compound, C(25)H(14)ClN(3)OS(2), the central thio-phene ring [maximum deviation = 0.011 (1) Å] makes dihedral angles of 55.72 (5), 13.36 (5) and 46.77 (4)° with the adjacent chloro-substituted benzene ring, the benzene ring and the 1,3-benzothia-zole ring system [maximum deviation = 0.012 (1) Å], respectively. An intra-molecular C-H⋯S(thienyl) hydrogen bond generates an S(6) ring motif in the mol-ecule. In the crystal, mol-ecules are linked by pairs of N-H⋯N hydrogen bonds into inversion dimers and the dimers are further connected by C-H⋯O hydrogen bonds into tapes running along [100]. Aromatic π-π stacking inter-actions are also observed [centroid-to-centroid distances = 3.6116 (6) and 3.7081 (6) Å].

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