Crystal structure and Hirshfeld surface analysis of (3aRS,4RS,10SR,10aSR)-2-(3,5-dimethylphenyl)-4- hydroxy-10-methyl-1-oxo-2,3,3a,4,10,10ahexahydro- 1H-[1]benzofuro[2,3-f]isoindole-10- carboxylic acid dimethylformamide monosolvate

The molecular conformation of the title compound, C24H23NO5·C3H7NO, is consolidated by intramolecular C—H⋯O O—H⋯O hydrogen bonds, forming an S(6) ring motif. In the crystal, the molecules are connected by C—H⋯O hydrogen bonds, forming layers parallel to the (101) plane. Furthermore, the molecules form layers parallel to the (102) plane by C—H⋯π interactions. Important intermolecular interactions highlighted by Hirshfeld surface analysis are H⋯H (54.7%), O⋯H/H⋯O (23.0%), and C⋯H/H⋯C (19.9%) contacts.

Publication Details

Journal
Khazar University Institutional Repository (Khazar University)
Published
2025-09-01
Primary Topic
Synthesis and pharmacology of benzodiazepine derivatives
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article
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article

Crystal structure and Hirshfeld surface analysis of (3aRS,4RS,10SR,10aSR)-2-(3,5-dimethylphenyl)-4- hydroxy-10-methyl-1-oxo-2,3,3a,4,10,10ahexahydro- 1H-[1]benzofuro[2,3-f]isoindole-10- carboxylic acid dimethylformamide monosolvate

Khazar University Institutional Repository (Khazar University)
Synthesis and pharmacology of benzodiazepine derivatives
article

Crystal structure and Hirshfeld surface analysis of (3aRS,4RS,10SR,10aSR)-2-(3,5-dimethylphenyl)-4- hydroxy-10-methyl-1-oxo-2,3,3a,4,10,10ahexahydro- 1H-[1]benzofuro[2,3-f]isoindole-10- carboxylic acid dimethylformamide monosolvate

article en

Abstract

The molecular conformation of the title compound, C24H23NO5·C3H7NO, is consolidated by intramolecular C—H⋯O O—H⋯O hydrogen bonds, forming an S(6) ring motif. In the crystal, the molecules are connected by C—H⋯O hydrogen bonds, forming layers parallel to the (101) plane. Furthermore, the molecules form layers parallel to the (102) plane by C—H⋯π interactions. Important intermolecular interactions highlighted by Hirshfeld surface analysis are H⋯H (54.7%), O⋯H/H⋯O (23.0%), and C⋯H/H⋯C (19.9%) contacts.

Khazar University Institutional Repository (Khazar University)
Openalex Percentile: Top 35%
Synthesis and pharmacology of benzodiazepine derivatives
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Crystal structure and Hirshfeld surface analysis of (3aRS,4RS,10SR,10aSR)-2-(3,5-dimethylphenyl)-4- hydroxy-10-methyl-1-oxo-2,3,3a,4,10,10ahexahydro- 1H-[1]benzofuro[2,3-f]isoindole-10- carboxylic acid dimethylformamide monosolvate · Khazar University Institutional Repository (Khazar University) (2025) | TGRS Research Map | TGRS