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Crystal structure and Hirshfeld surface analysis of hexyl 1-hexyl-2-oxo-1,2-di-hydro-quinoline-4-carboxyl-ate.

ABSTRACT: The asymmetric unit of the title compound, C22H31NO3, comprises of one mol-ecule. The mol-ecule is not planar, with the carboxyl-ate ester group inclined by 33.47?(4)° to the heterocyclic ring. Individual mol-ecules are linked by aromaticC-H?Ocarbon-yl hydrogen bonds into chains running parallel to [001]. Slipped ?-? stacking inter-actions between quinoline moieties link these chains into layers extending parallel to (100). Hirshfeld surface analysis, two-dimensional fingerprint plots and mol-ecular electrostatic potential surfaces were used to qu-antify the inter-molecular inter-actions present in the crystal, indicating that the most important contributions for the crystal packing are from H?H (72%), O?H/H?O (14.5%) and C?H/H?C (5.6%) inter-actions.

SUBMITTER: Bouzian Y

PROVIDER: S-EPMC7199246 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of hexyl 1-hexyl-2-oxo-1,2-di-hydro-quinoline-4-carboxyl-ate.

Bouzian Younos Y Kansiz Sevgi S Mahi Lhassane L Ahabchane Noureddine Hamou NH Mague Joel T JT Dege Necmi N Karrouchi Khalid K Essassi El Mokhtar EM

Acta crystallographica. Section E, Crystallographic communications 20200409 Pt 5

The asymmetric unit of the title compound, C22H31NO3, comprises of one mol-ecule. The mol-ecule is not planar, with the carboxyl-ate ester group inclined by 33.47 (4)° to the heterocyclic ring. Individual mol-ecules are linked by aromaticC-H⋯Ocarbon-yl hydrogen bonds into chains running parallel to [001]. Slipped π-π stacking inter-actions between quinoline moieties link these chains into layers extending parallel to (100). Hirshfeld surface ...[more]

PMID: 32431924

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