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


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 intra-molecular 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 ?-? stacking inter-actions between neighbouring pyrone and benzene rings [centroid-centroid distance = 3.7034?(18)?Å] and C=O?? 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.

SUBMITTER: Ouedraogo M 

PROVIDER: S-EPMC5946982 | BioStudies | 2018-01-01T00:00:00Z

REPOSITORIES: biostudies

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