Crystal structure of 3,4a,7,7,10a-penta-methyl-3-vinyl-dodeca-hydro-1H-benzo[f]chromen-9-ol isolated from Sideritis perfoliata.

ABSTRACT: The asymmetric unit of the title compound, C₂₀H₃₄O₂, contains two crystallographically independent mol-ecules (1 and 2) with similar conformations. In both mol-ecules, the cyclo-hexane rings adopt a chair conformation, while the oxane rings are also puckered. In the crystal, O-H⋯O hydrogen bonds connect adjacent mol-ecules, forming C(6) helical chains located around a 2₁ screw axis and running along the crystallographic a axis. The packing of these chains is governed only by van der Waals inter-actions. Semi-empirical PM3 quantum chemical calculations are in a satisfactory agreement with the structural results of the X-ray structure analysis. The absolute structure was indeterminate in the present experiment.

SUBMITTER: Celik I 

PROVIDER: S-EPMC5050758 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature