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Redetermination of 3-methyl-benzoic acid.

ABSTRACT: The asymmetric unit of the title compound, C(8)H(8)O(2), contains two crystallographically independent mol-ecules, which form dimers linked by O?H-O hydrogen bonds. The benzene rings in the dimers are inclined at a dihedral angle of 7.30?(8)° and both methyl groups display rotational disorder. This redetermination results in a crystal structure with significantly higher precision than the original determination [Ellas & García-Blanco (1963 ?). Acta Cryst. 16, 434], in which the authors reported only the unit-cell parameters and space group, without any detailed information on the atomic arrangement. In the crystal, dimers are connected by weak C-H?O inter-actions, forming R(2) (2)(10) and R(4) (4)(18) rings along [110] and an infinite zigzag chain of dimers along the [001] direction also occurs.

SUBMITTER: Moreno-Fuquen R

PROVIDER: S-EPMC3052032 | biostudies-literature | 2011 Feb

REPOSITORIES: biostudies-literature

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Redetermination of 3-methyl-benzoic acid.

Moreno-Fuquen Rodolfo R De Almeida Santos Regina R Kennedy Alan R AR

Acta crystallographica. Section E, Structure reports online 20110205 Pt 3

The asymmetric unit of the title compound, C(8)H(8)O(2), contains two crystallographically independent mol-ecules, which form dimers linked by O⋯H-O hydrogen bonds. The benzene rings in the dimers are inclined at a dihedral angle of 7.30 (8)° and both methyl groups display rotational disorder. This redetermination results in a crystal structure with significantly higher precision than the original determination [Ellas & García-Blanco (1963 ▶). Acta Cryst. 16, 434], in which the authors reported ...[more]

PMID: 21522332

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