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

Ak?it, H.¹  Erenler, R.¹  Demirta?, I.²  Ersanl?, C.C.³  Çelik, Í.⁴  Akkurt, M.⁵  Köseo?lu, R.⁵ 

[1] Department of Chemistry, Faculty of Arts and Sciences, Gaziosmanpa?a University, 60240 Tokat, Turkey;Department of Chemistry, Faculty of Natural Sciences, Çank?r? Karatekin University, 18100 Çank?r?, Turkey;Department of Physics, Faculty of Arts and Sciences, Sinop University, 57010 Sinop, Turkey;Department of Physics, Faculty of Sciences, Cumhuriyet University, 58140 Sivas, Turkey;Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey

关键词: CRYSTAL STRUCTURE;    CYCLOHEXANE RING;    SEMI-EMPIRICAL PM3 METHOD;    HOMO;    LUMO;   

DOI  :  10.1107/S2056989016013864

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

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.

【 授权许可】

CC BY