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3-Acetyl­benzoic acid

In the crystal structure of the title compound, C(9)H(8)O(3), essentially planar mol­ecules [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...

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Detalles Bibliográficos
Autores principales: Fixler, David E., Newman, Jacob M., Lalancette, Roger A., Thompson, Hugh W.
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2010
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3006848/
https://www.ncbi.nlm.nih.gov/pubmed/21587832
http://dx.doi.org/10.1107/S1600536810021094
Descripción
Sumario:In the crystal structure of the title compound, C(9)H(8)O(3), essentially planar mol­ecules [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 inter­molecular contacts exist: one is between a methyl H atom and the ketone of a symmetry-related mol­ecule and the other involves a benzene H atom and the carboxyl group O atom of another mol­ecule. The crystal studied was a non-merohedral twin with twin law [100, 0[Image: see text]0, [Image: see text]0[Image: see text]] and a domain ratio of 0.8104(14): 0.1896(14).