Crystal and molecular structures of 11-hydroxy-7-oxodrim-8(9)-ene

Abstract

The crystal structure of 11-hydroxy-7-oxodrim-8(9)-ene is determined. The crystals are monoclinic. The unit cell parameters are a = 16.716(4) A, b = 11.052(3) A, c = 7.542(3) A, γ = 76.11°, Z = 4, µ = 1.476 cm−1, ρcalcd = 1.147 g/cm3, and space group P21. The structure is solved by the direct method and refined by the least-squares procedure to R = 0.045. There are two molecules of 11-hydroxy-7-oxodrim-8(9)-ene in the asymmetric unit. Both molecules have the same conformation of the skeleton and can be described as rotomers differing in orientation of the OH groups with respect to the skeleton. In both molecules, the cyclohexane rings have a usual chair conformation. In the crystal, two independent molecules are linked by a hydrogen bond. The molecular pairs related by the twofold screw axes are linked by hydrogen bonds into helices running along the z-axis of the crystal. The helices are bound through van der Waals interactions.