Crystal structure and Hirshfeld surface analysis of 3-cyano-4-hy-droxy-2-(4-methyl-phen-yl)-6-oxo- N-phenyl-4-(thio-phen-2-yl)cyclo-hexane-1-carbox-amide 0.04-hydrate

Farid N Naghiyev; Victor N Khrustalev; Mehmet Akkurt; Elnur Z Huseynov; Ali N Khalilov; Anzurat A Akobirshoeva; İbrahim G Mamedov

doi:10.1107/S2056989021002449

Crystal structure and Hirshfeld surface analysis of 3-cyano-4-hy-droxy-2-(4-methyl-phen-yl)-6-oxo- N-phenyl-4-(thio-phen-2-yl)cyclo-hexane-1-carbox-amide 0.04-hydrate

Acta Crystallogr E Crystallogr Commun. 2021 Mar 9;77(Pt 4):366-371. doi: 10.1107/S2056989021002449. eCollection 2021 Apr 1.

Authors

Farid N Naghiyev¹, Victor N Khrustalev^{2

3}, Mehmet Akkurt⁴, Elnur Z Huseynov¹, Ali N Khalilov^{1

5}, Anzurat A Akobirshoeva⁶, 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, Turkey.
⁵ "Composite Materials" Scientific Research Center, Azerbaijan State Economic University (UNEC), H. Aliyev str. 135, Az 1063, Baku, Azerbaijan.
⁶ Acad Sci Republ Tadzhikistan, Kh Yu Yusufbekov Pamir Biol Inst, 1 Kholdorova St, Khorog 736002, Gbao, Tajikistan.

Abstract

In the title compound, C₂₅H₂₂N₂O₃S·0.04H₂O, the central cyclo-hexane ring adopts a chair conformation. In the crystal, mol-ecules are linked by N-H⋯O, C-H⋯O, and C-H⋯N hydrogen bonds, forming the mol-ecular layers parallel to the bc plane, which inter-act by the van der Waals forces between them. A Hirshfeld surface analysis indicates that the contributions from the most prevalent inter-actions are H⋯H (41.2%), C⋯H/H⋯C (20.3%), O⋯H/H⋯O (17.8%) and N⋯H/H⋯N (10.6%).

Keywords: 1,2,7,8-tetrahydroisoquinoline ring system; Hirshfeld surface analysis; crystal structure; cyclocondensation product.

Grants and funding

This work was funded by Baki Dövl\#601;t Universiteti grant . Ministry of Education and Science of the Russian Federation grant 075–03-2020- 223 (FSSF-2020–0017).