Journal articles
2-Oxo-2H-chromen-7-yl 4-tert-butylbenzoate
Abstract : In the title compound, C20H18O4, the benzoate ring is oriented at an acute angle of 33.10 (12)degrees with respect to the planar (r.m.s deviation = 0.016 angstrom) coumarin ring system. An intramolecular C-H center dot center dot center dot O hydrogen bond closes an S(6) ring motif. In the crystal, C-H center dot center dot center dot O contacts generate infinite C(6) chains along the b-axis direction. Also present are pi-pi stacking interactions between neighbouring pyrone and benzene rings [centroid-centroid distance = 3.7034 (18) A degrees] and C=O center dot center dot center dot pi interactions [O center dot center dot center dot centroid = 3.760 (3) angstrom]. 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 degrees) is somewhat lower than the observed value [141 .3 (3)degrees]. Hirshfeld surface analysis has been used to confirm and quantify the supramolecular interactions.
https://hal-amu.archives-ouvertes.fr/hal-02091915
Contributor : Didier Gigmes <>
Submitted on : Saturday, April 6, 2019 - 5:18:11 PM
Last modification on : Wednesday, April 7, 2021 - 3:12:30 AM
Contributor : Didier Gigmes <>
Submitted on : Saturday, April 6, 2019 - 5:18:11 PM
Last modification on : Wednesday, April 7, 2021 - 3:12:30 AM
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