Literature DB >> 34164148

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 Sayed1, Reda Hassanien1, Shaaban K Mohamed2,3, Joel T Mague4, Mehmet Akkurt5, Nasser Farhan1, Etify A Bakhite6, Safiyyah A H Al-Waleedy7.   

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. © Sayed et al. 2021.

Entities:  

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

Year:  2021        PMID: 34164148      PMCID: PMC8183441          DOI: 10.1107/S2056989021005430

Source DB:  PubMed          Journal:  Acta Crystallogr E Crystallogr Commun


  1 in total

1.  Nitrophenyl-Group-Containing Heterocycles. I. Synthesis, Characterization, Crystal Structure, Anticancer Activity, and Antioxidant Properties of Some New 5,6,7,8-Tetrahydroisoquinolines Bearing 3(4)-Nitrophenyl Group.

Authors:  Eman M Sayed; Reda Hassanien; Nasser Farhan; Hanan F Aly; Khaled Mahmoud; Shaaban K Mohamed; Joel T Mague; Etify A Bakhite
Journal:  ACS Omega       Date:  2022-03-04
  1 in total

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