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2-Oxo-2H-chromen-7-yl 4-tert-butylbenzoate

Authors :
Mohammad Ouédraogo
Akoun Abou
Abdoulaye Djandé
Olivier Ouari
T. Jérémie Zoueu
Source :
Acta Crystallographica Section E: Crystallographic Communications, Vol 74, Iss 4, Pp 530-534 (2018)
Publication Year :
2018
Publisher :
International Union of Crystallography, 2018.

Abstract

In the title compound, C20H18O4, 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 intramolecular C—H...O hydrogen bond closes an S(6) ring motif. In the crystal, C—H...O contacts generate infinite C(6) chains along the b-axis direction. Also present are π–π stacking interactions between neighbouring pyrone and benzene rings [centroid–centroid distance = 3.7034 (18) Å] and C=O...π interactions [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 quantify the supramolecular interactions.

Details

Language :
English
ISSN :
20569890
Volume :
74
Issue :
4
Database :
Directory of Open Access Journals
Journal :
Acta Crystallographica Section E: Crystallographic Communications
Publication Type :
Academic Journal
Accession number :
edsdoj.13c5ecb6c1c441158ac21f3980e00c0b
Document Type :
article
Full Text :
https://doi.org/10.1107/S2056989018004188