Aydin Abdullah, Akkurt Mehmet, Gur Zehra Tugce, Banoğlu Erden
Department of Mathematics and Science Education, Faculty of Education, Kastamonu University, 37200 Kastamonu, Turkey.
Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey.
Acta Crystallogr E Crystallogr Commun. 2018 Apr 27;74(Pt 5):747-751. doi: 10.1107/S2056989018006242. eCollection 2018 May 1.
In the title compound, CHClNOS, the thio-phene ring is disordered in a 0.762 (3):0.238 (3) ratio by an approximate 180° rotation of the ring around the S-C bond linking the ring to the sulfonyl unit. The di-chloro-benzene group is also disordered over two sets of sites with the same occupancy ratio. The mol-ecular conformation is stabilized by intra-molecular C-H⋯Cl and C-H⋯N hydrogen bonds, forming rings with graph-set notation (5). In the crystal, pairs of mol-ecules are linked by N-H⋯O and C-H⋯O hydrogen bonds, forming inversion dimers with graph-set notation (8) and (11), which are connected by C-H⋯O hydrogen-bonding inter-actions into ribbons parallel to (100). The ribbons are further connected into a three-dimensional network by C-H⋯π inter-actions and π-π stacking inter-actions between benzene and thio-phene rings, with centroid-to-centroid distances of 3.865 (2), 3.867 (7) and 3.853 (2) Å. Hirshfeld surface analysis has been used to confirm and qu-antify the supra-molecular inter-actions.
在标题化合物CHClNOS中，噻吩环通过围绕将环与磺酰基单元相连的S-C键进行约180°的环旋转，以0.762 (3):0.238 (3)的比例无序排列。二氯苯基团也在两组占有率相同的位置上无序排列。分子构象通过分子内C-H⋯Cl和C-H⋯N氢键得以稳定，形成具有图式(5)的环。在晶体中，分子对通过N-H⋯O和C-H⋯O氢键相连，形成具有图式(8)和(11)的反演二聚体，这些二聚体通过C-H⋯O氢键相互作用连接成平行于(100)的带状结构。这些带状结构通过苯环和噻吩环之间的C-H⋯π相互作用和π-π堆积相互作用进一步连接成三维网络，质心间距为3.865 (2)、3.867 (7)和3.853 (2) Å。 Hirshfeld表面分析已用于确认和量化超分子相互作用。
