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Crystal structure of 6-bromo-7-fluoro-4-oxo-4H-chromene-3-carbaldehyde.

ABSTRACT: In the title compound, C10H4BrFO3, a brominated and fluorinated 3-formyl-chromone derivative, all atoms are essentially coplanar (r.m.s. deviation of 0.025?Å for the non-H atoms), with the largest deviation from the least-squares plane [0.050?(6)?Å] being for a benzene-ring C atom. In the crystal, mol-ecules are linked through stacking inter-actions [centroid-centroid distance between the benzene and pyran rings = 3.912?(4)?Å], C-H?O hydrogen bonds and short C?O contacts [2.865?(7)?Å]. Unsymmetrical halogen?halogen inter-actions between the bromine and fluorine atoms [Br?F = 3.116?(4)?Å, C-Br?F = 151.8?(2), C-F?Br = 154.1?(4)°] are also formed, giving a meandering two-dimensional network propagating in the (041) plane. A comparison with related structures is made and the various types of weak inter-actions are ranked in importance.

SUBMITTER: Ishikawa Y

PROVIDER: S-EPMC4518968 | BioStudies | 2015-01-01T00:00:00Z

REPOSITORIES: biostudies

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