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Crystal structure of 2-oxo-2H-chromen-7-yl 4-fluoro-benzoate.

ABSTRACT: In the title compound, C16H9FO4, (I), the benzene ring is oriented at an acute angle of 59.03?(15)° relative to the coumarin plane (r.m.s deviation = 0.009?Å). This conformation of (I) is stabilized by an intra-molecular C-H?O hydrogen bond, which closes a five-membering ring. In the crystal, mol-ecules of (I) form infinite zigzag chains along the b-axis direction, linked by C-H?O hydrogen bonds. Furthermore, the crystal structure is supported by ?-? stacking inter-actions between neighbouring pyrone and benzene or coumarin rings [centroid-centroid distances in the range 3.5758?(18)-3.6115?(16)?Å], as well as C=O?? inter-actions [O?centroid distances in the range 3.266?(3)-3.567?(3)?Å]. The theoretical data for (I) obtained from quantum chemical calculations are in good agreement with the observed structure, although the calculated C-O-C-C torsion angle between the coumarin fragment and the benzene ring (73.7°) is somewhat larger than the experimental value [63.4?(4)°]. Hirshfeld surface analysis has been used to confirm and qu-antify the supra-molecular inter-actions.


PROVIDER: S-EPMC5947504 | BioStudies | 2018-01-01T00:00:00Z

REPOSITORIES: biostudies

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