Acta Cryst. (2006). C62, o178-o181 [ doi:10.1107/S0108270106005063 ]
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C-H systems as hydrogen-bond donors and acceptors: trans-1,2-diethynylcyclohexane-1,2-diol and trans-1,4-diprop-2-ynylcyclohexane-1,4-diol monohydrateAbstract: The title 1,2-diol derivative, C10H12O2, crystallizes with two independent but closely similar molecules in the asymmetric unit. Only two of the four OH groups are involved in classical hydrogen bonding; the molecules thereby associate to form chains parallel to the short c axis. The other two OH groups are involved in O-H
(CC) systems. Additionally, three of the four CC-H groups act as donors in C-HO interactions. The 1,4-diol derivative crystallizes with two independent half-molecules of the diol (each associated with an inversion centre) and one water molecule in the asymmetric unit, C12H16O2·H2O. Both OH groups and one water H atom act as classical hydrogen-bond donors, leading to layers parallel to the ac plane. The second water H atom is involved in a three-centre contact to two CC bonds. One acetylenic H atom makes a very short `weak' hydrogen bond to a hydroxy O atom, and the other is part of a three-centre system in which the acceptors are a hydroxy O atom and a CC bond.
Formula: C10H12O2 and C12H16O2·H2O
 |   Structure factor file (CIF format) (156.7 kbytes) |
| Structure factor file (CIF format) (101.5 kbytes) |
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