Ziaulla Mohamed, Banu Afshan, Begum Noor Shahina, Panchamukhi Shridhar I, Khazi I M
Acta Crystallogr Sect E Struct Rep Online. 2010 Sep 25;66(Pt 10):o2616-7. doi: 10.1107/S160053681003730X.
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.
在标题化合物C₉H₈N₂OS中，苯并噻吩环被氨基、氧代和腈基取代。噻吩环基本呈平面状（均方根偏差 = 0.0003 Å），而环己烯环呈半椅式构象。在晶体中，N—H⋯O氢键沿b轴以锯齿状模式生成分子链。N—H⋯N氢键对围绕对称中心形成中心对称的头对头二聚体，对应于R₂²(12) 图集 motif。此外，结构中还存在相当弱的N—H⋯S相互作用，并且超分子组装通过苯并噻吩环之间的π-π堆积相互作用进一步巩固，间距为3.742(3) Å。
