3-Acetyl-benzoic acid.

ABSTRACT: In the crystal structure of the title compound, C(9)H(8)O(3), essentially planar mol-ecules [the carboxyl group makes a dihedral angle of 4.53?(7)° with the plane of the ring, while the acid group forms a dihedral angle of 3.45?(8)° to the ring] aggregate by centrosymmetric hydrogen-bond pairing of ordered carboxyl groups. This yields dimers which have two orientations in a unit cell, creating a herringbone pattern. In addition, two close C-H?O inter-molecular contacts exist: one is between a methyl H atom and the ketone of a symmetry-related mol-ecule and the other involves a benzene H atom and the carboxyl group O atom of another mol-ecule. The crystal studied was a non-merohedral twin with twin law [100, 00, 0] and a domain ratio of 0.8104(14): 0.1896(14).

SUBMITTER: Fixler DE 

PROVIDER: S-EPMC3006848 | biostudies-other | 2010

REPOSITORIES: biostudies-other