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