2-Oxo-2-chromen-7-yl 4--butyl-benzoate.

Acta Crystallogr E Crystallogr Commun

Unité Mixte de Recherche et d'Innovation en Electronique et d'Electricité Appliquées (UMRI EEA), Equipe de Recherche: Instrumentation Image et Spectroscopie (L2IS), DFR-GEE, Institut National Polytechnique Félix Houphouët-Boigny (INPHB), BP 1093, Yamoussoukro, Côte d'Ivoire.

Published: April 2018

In the title compound, CHO, the benzoate ring is oriented at an acute angle of 33.10 (12)° with respect to the planar (r.m.s deviation = 0.016 Å) coumarin ring system. An intra-molecular C-H⋯O hydrogen bond closes an (6) ring motif. In the crystal, C-H⋯O contacts generate infinite (6) chains along the -axis direction. Also present are π-π stacking inter-actions between neighbouring pyrone and benzene rings [centroid-centroid distance = 3.7034 (18) Å] and C=O⋯π inter-actions [O⋯centroid = 3.760 (3) Å]. The data obtained from quantum chemical calculations performed on the title compound are in good agreement with the observed structure, although the calculated C-O-C-C torsion angle between the coumarin ring system and the benzoate ring (129.1°) is somewhat lower than the observed value [141.3 (3)°]. Hirshfeld surface analysis has been used to confirm and qu-antify the supra-molecular inter-actions.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC5946982PMC
http://dx.doi.org/10.1107/S2056989018004188DOI Listing

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