Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hy-droxy-8-(4-meth-oxy-phen-yl)-1,6-dimethyl-5,6,7,8-tetra-hydro-iso-quino-lin-3-yl]sulfan-yl}- N-phenyl-acetamide

Eman M Sayed; Reda Hassanien; Shaaban K Mohamed; Joel T Mague; Mehmet Akkurt; Nasser Farhan; Etify A Bakhite; Safiyyah A H Al-Waleedy

doi:10.1107/S2056989021005430

Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hy-droxy-8-(4-meth-oxy-phen-yl)-1,6-dimethyl-5,6,7,8-tetra-hydro-iso-quino-lin-3-yl]sulfan-yl}- N-phenyl-acetamide

Acta Crystallogr E Crystallogr Commun. 2021 May 28;77(Pt 6):663-667. doi: 10.1107/S2056989021005430. eCollection 2021 Jun 1.

Authors

Eman M Sayed¹, Reda Hassanien¹, Shaaban K Mohamed^{2

3}, Joel T Mague⁴, Mehmet Akkurt⁵, Nasser Farhan¹, Etify A Bakhite⁶, Safiyyah A H Al-Waleedy⁷

Affiliations

¹ Chemistry Department, Faculty of Science, New Valley University, 72511 El-Kharja, Egypt.
² Chemistry and Environmental Division, Manchester Metropolitan University, Manchester, M1 5GD, England.
³ Chemistry Department, Faculty of Science, Minia University, 61519 El-Minia, Egypt.
⁴ Department of Chemistry, Tulane University, New Orleans, LA 70118, USA.
⁵ Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey.
⁶ Chemistry Department, Faculty of Science, Assiut University, 71516 Assiut, Egypt.
⁷ Chemistry Department, Faculty of Science, Taiz University, Taiz, Yemen.

Abstract

The title mol-ecule, C₂₉H₂₉N₃O₄S, adopts a conformation with the two phenyl substituents disposed on opposite sides of the mean plane of the iso-quinoline unit. In the crystal, corrugated layers of mol-ecules are formed by N-H⋯O, C-H⋯N and C-H⋯S hydrogen bonds together with C-H⋯π(ring) inter-actions. These layers are connected by C-H⋯O contacts. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (45.2%), C⋯H/H⋯C (20.2%), O⋯H/H⋯O (15.8%) and N⋯H/H⋯N (11.0%) inter-actions.

Keywords: C—H⋯π(ring) interaction; amide; crystal structure; hydrogen bond; tetrahydroisoquinoline.