Murugavel S, Manikandan N, Selvakumar R, Bakthadoss M
Department of Physics, Thanthai Periyar Government Institute of Technology, Vellore 632 002, India.
Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 23;69(Pt 4):o564. doi: 10.1107/S1600536813007435. Print 2013 Apr 1.
In the title compound, C16H11Cl2NOS, the seven-membered thia-zepine ring adopts a distorted twist-boat conformation. The dihedral angle between the mean plane of the benzothia-zepine ring system and the benzene ring is 78.6 (1)°. The mol-ecular conformation is stabilized by a weak intra-molecular C-H⋯Cl hydrogen bond, which generates an S(5) ring motif. In the crystal, pairs of N-H⋯O hydrogen bonds link inversion-related mol-ecules into dimers, generating R 2 (2)(8) ring motifs. The crystal packing also features alternating π-π inter-actions between benzothia-zepine benzene rings [inter-centroid distance = 3.740 (3) Å] and dichloro-benzene rings [inter-centroid distance = 3.882 (3) Å] to consolidate a three-dimensional architecture.
在标题化合物C₁₆H₁₁Cl₂NOS中，七元硫氮杂环庚烷环呈扭曲的扭船构象。苯并硫氮杂环庚烷环系的平均平面与苯环之间的二面角为78.6 (1)°。分子构象通过弱分子内C-H⋯Cl氢键得以稳定，该氢键形成了一个S(5)环模式。在晶体中，N-H⋯O氢键对将反演相关的分子连接成二聚体，形成R 2 (2)(8)环模式。晶体堆积还具有苯并硫氮杂环庚烷苯环[质心间距 = 3.740 (3) Å]与二氯苯环[质心间距 = 3.882 (3) Å]之间交替的π-π相互作用，以巩固三维结构。
