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

Acta Crystallogr Sect E Struct Rep Online. 2010 Sep 25;66(Pt 10):o2616-7. doi: 10.1107/S160053681003730X.

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 π-π stacking inter-actions between the benzothio-phene rings, disposed at a distance of 3.742 (3) Å.