Hydrogen-bond patterns and the structures of 1,4-cyclohexanediol: 2:1 cis:trans-1,4-cyclohexanediol.
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.
Loehlin
James H
JH
Department of Chemistry, Wellesley College, Wellesley, MA 02481, USA. jloehlin@wellesley.edu
Lee
Michelle
M
Woo
Christina M
CM
D018360:Crystallography, X-Ray; D003511:Cyclohexanols / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D015394:Molecular Structure; D013237:Stereoisomerism
D003511:Cyclohexanols; C064620:1,4-cyclohexanediol