Acta Crystallographica Section B 2008-10-01

Hydrogen-bond patterns and the structures of 1,4-cyclohexanediol: 2:1 cis:trans-1,4-cyclohexanediol.

James H Loehlin, Michelle Lee, Christina M Woo

Index: Acta Crystallogr. B 64(Pt 5) , 583-8, (2008)

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Abstract

The structure of a co-crystal with both trans and cis isomers of 1,4-cyclohexanediol (1,4-CHD) is reported. The intermolecular hydrogen-bond patterns are described and compared with those of the all trans structure, using the graph-set model. A second crystal with possible cis/trans disorder is also described. The results of molecular modeling of the simple isomers and conformers are compared with the known structures.