Title of article :
Crystal structure of 3,4a,7,7,10a-pentamethyl-3-vinyldodecahydro-1H-benzo[f]chromen-9-ol isolated from Sideritis perfoliata
Author/Authors :
Çelik, Ísmail Department of Physics - Faculty of Sciences - Cumhuriyet University,Turkey , Ersanlı, Cem Cüneyt Department of Physics - Faculty of Arts and Sciences - Sinop University,Turkey , Köseoğlu, Rahmi Department of Physics - Faculty of Sciences - Erciyes University, Turkey , Akşit, Hüseyin Department of Physics - Faculty of Sciences - Erciyes University, Turkey , Demirtaşe, Ibrahim Department of Chemistry - Faculty of Natural Sciences - Çankırı Karatekin University, Turkey , Akkurt, Mehmet Department of Physics - Faculty of Sciences - Erciyes University, Turkey
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.
Keywords :
crystal structure , cyclohexane ring , semi-empirical PM3 method , LUMO , HOMO
Journal title :
Acta Crystallographica Section E: Crystallographic Communications
