Crystal structure of 3,4a, 7,7,10a-pentamethyl-3-vinyldodecahydro-1H-benzo[f]chromen-9-ol isolated from Sideritis perfoliata


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ÇELİK İ., ERSANLI C. C., KÖSEOĞLU R., Aksit H., ERENLER R., DEMİRTAŞ İ., ...Daha Fazla

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, cilt.72, ss.1380-1392, 2016 (ESCI) identifier identifier identifier

Özet

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 center dot center dot center dot 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.