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2-Amino-7-oxo-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carbonitrile.

ABSTRACT: In the title compound, C(9)H(8)N(2)OS, the benzothio-phene ring is substituted with amino, oxo and carbonitrile groups. The thio-phene ring is essentially planar (r.m.s. deviation = 0.0003?Å), while the cyclo-hexene ring is in a half-chair conformation. In the crystal, N-H?O hydrogen bonds generate chains of mol-ecules in a zigzag pattern along the b axis. Pairs of N-H?N hydrogen bonds form centrosymmetric head-to-head dimers about inversion centres, corresponding to an R(2) (2)(12) graph-set motif. In addition, rather weak N-H?S inter-actions are also present in the structure and the supra-molecular assembly is further consolidated by ?-? stacking inter-actions between the benzothio-phene rings, disposed at a distance of 3.742?(3)?Å.

SUBMITTER: Ziaulla M

PROVIDER: S-EPMC2983310 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature

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2-Amino-7-oxo-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carbonitrile.

Ziaulla Mohamed M Banu Afshan A Begum Noor Shahina NS Panchamukhi Shridhar I SI Khazi I M IM

Acta crystallographica. Section E, Structure reports online 20100925 Pt 10

In the title compound, C(9)H(8)N(2)OS, the benzothio-phene ring is substituted with amino, oxo and carbonitrile groups. The thio-phene ring is essentially planar (r.m.s. deviation = 0.0003 Å), while the cyclo-hexene ring is in a half-chair conformation. In the crystal, N-H⋯O hydrogen bonds generate chains of mol-ecules in a zigzag pattern along the b axis. Pairs of N-H⋯N hydrogen bonds form centrosymmetric head-to-head dimers about inversion centres, corresponding to an R(2) (2)(12) graph-set mo ...[more]

PMID: 21587591

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