Bakthadoss M, Selvakumar R, Manikandan N, Murugavel S
Department of Organic Chemistry, University of Madras, Maraimalai Campus, Chennai 600 025, India.
Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 23;69(Pt 4):o562-3. doi: 10.1107/S1600536813007423. Print 2013 Apr 1.
In the title compound, C18H17NO3S, the seven-membered thia-zepine ring adopts a slightly distorted sofa conformation. The dihedral angle between the mean plane of the benzothia-zepine ring system and the benzene ring is 5.9 (1)°. The mol-ecular conformation is stabilized by an intra-molecular C-H⋯S hydrogen bond, which generates an S(7) ring motif. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds link inversion-related mol-ecules into dimers, incorporating R 1 (2)(6) and R 2 (2)(8) ring motifs; the acceptor O atom is bifurcated. These dimers are further linked by C-H⋯O hydrogen bonds, forming supra-molecular tapes running along the a axis. These are connected into the three-dimensional architecture by C-H⋯π inter-actions.
在标题化合物C₁₈H₁₇NO₃S中，七元硫氮杂环庚烷环呈轻微扭曲的沙发构象。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5.9 (1)°。分子构象通过分子内C—H⋯S氢键得以稳定，该氢键形成了一个S(7)环模式。在晶体中，N—H⋯O和C—H⋯O氢键将反演相关的分子连接成二聚体，包含R 1 (2)(6)和R 2 (2)(8)环模式；受体O原子发生分叉。这些二聚体通过C—H⋯O氢键进一步连接，形成沿a轴延伸的超分子带。它们通过C—H⋯π相互作用连接成三维结构。
