Crystal structure and Hirshfeld surface analysis of dimethyl 2-oxo-4-(pyridin-2-yl)-6-(thio-phen-2-yl)cyclo-hex-3-ene-1,3-di-carboxyl-ate

Farid N Naghiyev; Victor N Khrustalev; Mehmet Akkurt; Elnur Z Huseynov; Ajaya Bhattarai; Ali N Khalilov; İbrahim G Mamedov

doi:10.1107/S2056989024004687

Crystal structure and Hirshfeld surface analysis of dimethyl 2-oxo-4-(pyridin-2-yl)-6-(thio-phen-2-yl)cyclo-hex-3-ene-1,3-di-carboxyl-ate

Acta Crystallogr E Crystallogr Commun. 2024 May 24;80(Pt 6):654-658. doi: 10.1107/S2056989024004687. eCollection 2024 May 1.

Authors

Farid N Naghiyev¹, Victor N Khrustalev^{2

3}, Mehmet Akkurt⁴, Elnur Z Huseynov¹, Ajaya Bhattarai⁵, Ali N Khalilov^{6

1}, İbrahim G Mamedov¹

Affiliations

¹ Department of Chemistry, Baku State University, Z. Khalilov str. 23, Az, 1148, Baku, Azerbaijan.
² Peoples' Friendship University of Russia (RUDN University), Miklukho-Maklay St.6, Moscow, 117198, Russian Federation.
³ N. D. Zelinsky Institute of Organic Chemistry RAS, Leninsky Prosp. 47, Moscow, 119991, Russian Federation.
⁴ Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Türkiye.
⁵ Department of Chemistry, M.M.A.M.C (Tribhuvan University) Biratnagar, Nepal.
⁶ "Composite Materials" Scientific Research Center, Azerbaijan State Economic University (UNEC), Murtuza Mukhtarov str. 194, Az 1065, Baku, Azerbaijan.

Abstract

In the title compound, C₁₉H₁₇NO₅S, the cyclo-hexene ring adopts nearly an envelope conformation. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming a three-dimensional network. In addition, C-H⋯π inter-actions connect the mol-ecules by forming layers parallel to the (010) plane. According to the Hirshfeld surface analysis, H⋯H (36.9%), O⋯H/H⋯O (31.0%), C⋯H/H⋯C (18.9%) and S⋯H/H⋯S (7.9%) inter-actions are the most significant contributors to the crystal packing.

Keywords: Hirshfeld surface analysis; crystal structure; cyclohexene ring; pyridine ring; thiophene ring.