Redetermination of 3-methylbenzoic acid

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Moreno-Fuquen, Rodolfo and De Almeida Santos, Regina and Kennedy, Alan R. (2011) Redetermination of 3-methylbenzoic acid. Acta Crystallographica Section E: Structure Reports, 67. O569-U1282. ISSN 1600-5368 (https://doi.org/10.1107/S1600536811003849)

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Abstract

The asymmetric unit of the title compound, C8H8O2, contains two crystallographically independent molecules, which form dimers linked by O center dot center dot center dot H-O hydrogen bonds. The benzene rings in the dimers are inclined at a dihedral angle of 7.30 (8)degrees and both methyl groups display rotational disorder. This redetermination results in a crystal structure with significantly higher precision than the original determination [Ellas & Garcia-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 center dot center dot center dot O interactions, 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.

ORCID iDs

Moreno-Fuquen, Rodolfo, De Almeida Santos, Regina and Kennedy, Alan R. ORCID logoORCID: https://orcid.org/0000-0003-3652-6015;
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