Murthy T N Sanjeeva, Atioğlu Zeliha, Akkurt Mehmet, Veeraiah M K, Quah Ching Kheng, Chidan Kumar C S, Siddaraju B P
Department of Chemistry, Sri Siddhartha Academy of Higher Education, Tumkur 572 107, Karnataka, India.
İlke Education and Health Foundation, Cappadocia University, Cappadocia Vocational College, The Medical Imaging Techniques Program, 50420 Mustafapaşa, Ürgüp, Nevşehir, Turkey.
Acta Crystallogr E Crystallogr Commun. 2019 Jan 4;75(Pt 2):124-128. doi: 10.1107/S2056989018018066. eCollection 2019 Feb 1.
The mol-ecular structure of the title compound, CHClOS, consists of a 2,5- di-chloro-thio-phene ring and a 2-chloro-phenyl ring linked a prop-2-en-1-one spacer. The dihedral angle between the 2,5-di-chloro-thio-phene and 2-chloro-phenyl rings is 9.69 (12)°. The mol-ecule has an configuration about the C=C bond and the carbonyl group is with respect to the C=C bond. The mol-ecular conformation is stabilized by two intra-molecular C-H⋯Cl contacts and one intra-molecular C-H⋯O contact, forming (5)(5)(6) ring motifs. In the crystal, the mol-ecules are linked along the -axis direction through van der Waals forces and along the axis by face-to-face π-stacking between the thio-phene rings and between the benzene rings of neighbouring mol-ecules, forming corrugated sheets lying parallel to the plane. The inter-molecular inter-actions in the crystal packing were further analysed using Hirshfield surface analysis, which indicates that the most significant contacts are Cl⋯H/ H⋯Cl (28.6%), followed by C⋯H/H⋯C (11.9%), C⋯C (11.1%), H⋯H (11.0%), Cl⋯Cl (8.1%), O⋯H/H⋯O (8.0%) and S⋯H/H⋯S (6.6%).
标题化合物CHClOS的分子结构由一个2,5-二氯噻吩环和一个通过一个2-丙烯-1-酮间隔基相连的2-氯苯环组成。2,5-二氯噻吩环和2-氯苯环之间的二面角为9.69 (12)°。分子中C=C键具有(E)构型，羰基相对于C=C键呈反式。分子构象通过两个分子内C—H⋯Cl接触和一个分子内C—H⋯O接触得以稳定，形成(5)(5)(6)环模式。在晶体中，分子通过范德华力沿(b)轴方向相连，并通过相邻分子的噻吩环之间以及苯环之间的面对面π堆积沿(c)轴相连，形成平行于(bc)平面的波纹片层。利用 Hirshfield 表面分析对晶体堆积中的分子间相互作用进行了进一步分析，结果表明最主要的接触是Cl⋯H/H⋯Cl (28.6%)，其次是C⋯H/H⋯C (11.9%)、C⋯C (11.1%)、H⋯H (11.0%)、Cl⋯Cl (8.1%)、O⋯H/H⋯O (8.0%)和S⋯H/H⋯S (6.6%)。
