2-Amino-7-oxo-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile

In the title compound, C9H8N2OS, the benzothiophene ring is substituted with amino, oxo and carbonitrile groups. The thiophene ring is essentially planar (r.m.s. deviation = 0.0003 Å), while the cyclohexene ring is in a half-chair conformation. In the crystal, N—H...O hy...

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Bibliographic Details
Published in:Acta crystallographica. Section E, Structure reports online Structure reports online, 2010-10, Vol.66 (10), p.o2616-o2617
Main Authors: Ziaulla, Mohamed, Banu, Afshan, Begum, Noor Shahina, Panchamukhi, Shridhar I., Khazi, I. M.
Format: Article
Language:English
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Summary:In the title compound, C9H8N2OS, the benzothiophene ring is substituted with amino, oxo and carbonitrile groups. The thiophene ring is essentially planar (r.m.s. deviation = 0.0003 Å), while the cyclohexene ring is in a half-chair conformation. In the crystal, N—H...O hydrogen bonds generate chains of molecules 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 R22(12) graph-set motif. In addition, rather weak N—H...S interactions are also present in the structure and the supramolecular assembly is further consolidated by π–π stacking interactions between the benzothiophene rings, disposed at a distance of 3.742 (3) Å.
ISSN:1600-5368
1600-5368
DOI:10.1107/S160053681003730X