Crystallographic and spectroscopic characterization of 2-[(7-acetyl-4-cyano-6-hy-droxy-1,6-dimethyl-8-phenyl-5,6,7,8-tetra-hydro-isoquinolin-3-yl)sulfan-yl]-N-phenyl-acetamide.

Elham A Al-TaifiIslam S MaraeiEtify A BakhiteGüneş Demirtaş Joel T Mague Shaaban K Mohamed Youssef Ramli

Published in: Acta crystallographica. Section E, Crystallographic communications (2021)

In the title mol-ecule, C28H27N3O3S, the heterocyclic portion of the tetra-hydro-iso-quinoline unit is planar and an intra-molecular N-H⋯N hydrogen bond and a C-H⋯π(ring) inter-action help to determine the overall conformation. In the crystal, a layer structure with the layers parallel to (10) is generated by O-H⋯O and C-H⋯O hydrogen bonds.

Keyphrases

molecular docking
molecular dynamics simulations
visible light
transition metal
crystal structure