Panchamukhi Shridhar I, Fathima Nikhath, Khazi I M, Begum Noor Shahina
Acta Crystallogr Sect E Struct Rep Online. 2011 Apr 1;67(Pt 4):o777-8. doi: 10.1107/S1600536811007331. Epub 2011 Mar 5.
In the title compound, C(17)H(14)N(4)S, the benzothieno moiety is fused at one end of the pyramidine ring while the triazole ring with a phenyl substituent is fused at the other side. The triazole ring is almost planar [maximum deviation = 0.0028 (3) Å] while the cyclo-hexane ring adopts a half-chair conformation. In the crystal, pairs of inter-molecular C-H⋯N hydrogen bonds form centrosymmetric head-to-head dimers, corresponding to an R(2) (2)(8) graph-set motif. Further C-H⋯N inter-actions generate a zigzag chain of mol-ecules along the c axis. The supra-molecular assembly is consolidated by π-π stacking inter-actions [centroid-centroid distance = 3.445 (4) Å].
在标题化合物C(17)H(14)N(4)S中，苯并噻吩部分在嘧啶环的一端稠合，而带有苯基取代基的三唑环在另一侧稠合。三唑环几乎是平面的[最大偏差 = 0.0028 (3) Å]，而环己烷环呈半椅式构象。在晶体中，分子间的C-H⋯N氢键对形成中心对称的头对头二聚体，对应于R(2) (2)(8) 图集模式。进一步的C-H⋯N相互作用沿c轴生成锯齿形分子链。超分子组装通过π-π堆积相互作用[质心-质心距离 = 3.445 (4) Å]得以巩固。
