Crystal structure of 3,4a,7,7,10a-pentamethyl-3-vinyldodecahydro-1H-benzo[f]chromen-9-ol isolated from Sideritis perfoliata
Acta Crystallographica Section E: Crystallographic Communications, vol.72, pp.1380-1382, 2016 (Scopus)
- Publication Type: Article / Article
- Volume: 72
- Publication Date: 2016
- Doi Number: 10.1107/s2056989016013864
- Journal Name: Acta Crystallographica Section E: Crystallographic Communications
- Journal Indexes: Scopus
- Page Numbers: pp.1380-1382
- Keywords: crystal structure, cyclohexane ring, HOMO, LUMO, semi-empirical PM3 method
- Open Archive Collection: AVESIS Open Access Collection
- Ondokuz Mayıs University Affiliated: No
Abstract
The asymmetric unit of the title compound, C20H34O2, contains two crystallographically independent molecules (1 and 2) with similar conformations. In both molecules, the cyclohexane rings adopt a chair conformation, while the oxane rings are also puckered. In the crystal, O - H⋯O hydrogen bonds connect adjacent molecules, 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 interactions. 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.