Fun Hoong-Kun, Quah Ching Kheng, Vijesh A M, Hegde Chitrakar, Isloor Arun M
Acta Crystallogr Sect E Struct Rep Online. 2009 Jul 15;65(Pt 8):o1852-3. doi: 10.1107/S1600536809026567.
The title mol-ecule, C(7)H(7)Cl(2)N(3)OS, is approximately planar [maximum deviation = 0.062 (1) Å]. Short inter-molecular distances between the centroids of the five-membered rings [3.5340 (8) Å] indicate the existence of π-π inter-actions. An inter-esting feature of the crystal structure is the presence of short intra-molecular Cl⋯N inter-actions [3.0015 (11) Å]. Mol-ecules are linked via pairs of inter-molecular N-H⋯O hydrogen bonds, generating R(2) (2)(8) ring motifs. Furthermore, N-H⋯O hydrogen bonds form R(2) (1)(7) ring motifs with C-H⋯O contacts, further consolidating the crystal structure. In the crystal, mol-ecules are linked by these inter-molecular inter-actions, forming chains along [001].
标题分子C(7)H(7)Cl(2)N(3)OS近似呈平面结构[最大偏差 = 0.062 (1) Å]。五元环质心之间的短分子间距离[3.5340 (8) Å]表明存在π-π相互作用。晶体结构的一个有趣特征是存在短的分子内Cl⋯N相互作用[3.0015 (11) Å]。分子通过分子间N-H⋯O氢键对相连，形成R(2) (2)(8)环模式。此外，N-H⋯O氢键与C-H⋯O接触形成R(2) (1)(7)环模式，进一步巩固了晶体结构。在晶体中，分子通过这些分子间相互作用相连，沿[001]方向形成链状结构。
