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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.

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.

SUBMITTER: Sayed EM

PROVIDER: S-EPMC8183441 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature

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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.

Sayed Eman M EM Hassanien Reda R Mohamed Shaaban K SK Mague Joel T JT Akkurt Mehmet M Farhan Nasser N Bakhite Etify A EA Al-Waleedy Safiyyah A H SAH

Acta crystallographica. Section E, Crystallographic communications 20210528 Pt 6

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 ...[more]

PMID: 34164148

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Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-8-(4-chloro-phen-yl)-4-cyano-6-hy-droxy-1,6-dimethyl-5,6,7,8-tetra-hydro-isoquinolin-3-yl]sulfan-yl}-N-(4-chloro-phen-yl)acetamide.

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Project description: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.

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Crystal structure and Hirshfeld surface analysis of 2-{[7-acetyl-4-cyano-6-hy-droxy-8-(4-meth-oxyphen-yl)-1,6-dimethyl-5,6,7,8-tetra-hydro-isoquinolin-3-yl-]sulfan-yl}acetic acid ethyl ester.

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