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The Strathprints institutional repository is a digital archive of University of Strathclyde's Open Access research outputs. Strathprints provides access to thousands of Open Access research papers by University of Strathclyde researchers, including by researchers from the Department of Computer & Information Sciences involved in mathematically structured programming, similarity and metric search, computer security, software systems, combinatronics and digital health.

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Redetermination of 3-methylbenzoic acid

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

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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.