Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hydroxy-8-(4-methoxy-phenyl)-1,6-dimethyl-5,6,7,8-tetrahydroisoquino- lin-3-yl]sulfanyl}-N-phenylacetamide


Sayed E. M., Hassanien R., Mohamed S. K., Mague J. T., AKKURT M., Farhan N., ...More

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.77, pp.663-674, 2021 (ESCI) identifier identifier identifier

Abstract

The title molecule, C29H29N3O4S, adopts a conformation with the two phenyl substituents disposed on opposite sides of the mean plane of the isoquinoline unit. In the crystal, corrugated layers of molecules are formed by N-H center dot center dot center dot O, C-H center dot center dot center dot N and C-H center dot center dot center dot S hydrogen bonds together with C-H center dot center dot center dot pi(ring) interactions. These layers are connected by C-H center dot center dot center dot O contacts. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H center dot center dot center dot H (45.2%), C center dot center dot center dot H/H center dot center dot center dot C (20.2%), O center dot center dot center dot H/H center dot center dot center dot O (15.8%) and N center dot center dot center dot H/H center dot center dot center dot N (11.0%) interactions.