Crystal structure and Hirshfeld surface analysis of 2-(4-chloro-phen-yl)-4-(di-meth-oxy-meth-yl)-5-phenyl-1,3-thia-zole

Firudin I Guseinov; Konstantin I Kobrakov; Elena V Shuvalova; Egor I Tuzharov; Mehmet Akkurt; Sema Öztürk Yıldırım; Ajaya Bhattarai

doi:10.1107/S2056989022005564

Crystal structure and Hirshfeld surface analysis of 2-(4-chloro-phen-yl)-4-(di-meth-oxy-meth-yl)-5-phenyl-1,3-thia-zole

Acta Crystallogr E Crystallogr Commun. 2022 May 27;78(Pt 6):675-678. doi: 10.1107/S2056989022005564. eCollection 2022 Jun 1.

Authors

Firudin I Guseinov^{1

2}, Konstantin I Kobrakov¹, Elena V Shuvalova^{1

2}, Egor I Tuzharov², Mehmet Akkurt³, Sema Öztürk Yıldırım^{4

5}, Ajaya Bhattarai⁶

Affiliations

¹ Kosygin State University of Russia, 117997 Moscow, Russian Federation.
² N. D. Zelinsky Institute of Organic Chemistry, Russian Academy of Sciences, 119991 Moscow, Russian Federation.
³ Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey.
⁴ Department of Physics, Faculty of Science, Eskisehir Technical University, Yunus Emre Campus 26470 Eskisehir, Turkey.
⁵ Department of Physics, Faculty of Science, Erciyes University, 38039 Kayseri, Turkey.
⁶ Department of Chemistry, M.M.A.M.C (Tribhuvan University), Biratnagar, Nepal.

Abstract

In the title compound, C₁₈H₁₆ClNO₂S, the thia-zole ring subtends dihedral angles of 13.12 (14) and 43.79 (14) ° with the attached chloro-phenyl and phenyl rings, respectively. In the crystal, C-H⋯π inter-actions link the mol-ecules, forming a three-dimensional network. The roles of the various inter-molecular inter-actions were clarified by Hirshfeld surface analysis, which reveals that the most important contributions to the crystal packing are from H⋯H (39.2%), H⋯C/C⋯H (25.2%), Cl⋯H/H⋯Cl (11.4%) and O⋯H/H⋯O (8.0%) contacts.

Keywords: C—H⋯π interactions; Hirshfeld surface analysis; chlorophenyl ring; crystal structure; thiazole ring.