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, cilt.72, ss.1380-1382, 2016 (Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 72
- Basım Tarihi: 2016
- Doi Numarası: 10.1107/s2056989016013864
- Dergi Adı: Acta Crystallographica Section E: Crystallographic Communications
- Derginin Tarandığı İndeksler: Scopus
- Sayfa Sayıları: ss.1380-1382
- Anahtar Kelimeler: crystal structure, cyclohexane ring, HOMO, LUMO, semi-empirical PM3 method
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Ondokuz Mayıs Üniversitesi Adresli: Hayır
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⋯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.