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Crystal structure of 3,4a,7,7,10a-penta-methyl-3-vinyl-dodeca-hydro-1H-benzo[f]chromen-9-ol isolated from Sideritis perfoliata.

ABSTRACT: The asymmetric unit of the title compound, C20H34O2, contains two crystallographically independent mol-ecules (1 and 2) with similar conformations. In both mol-ecules, the cyclo-hexane rings adopt a chair conformation, while the oxane rings are also puckered. In the crystal, O-H?O hydrogen bonds connect adjacent mol-ecules, 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 inter-actions. 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.

SUBMITTER: Celik I 

PROVIDER: S-EPMC5050758 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature

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Crystal structure of 3,4a,7,7,10a-penta-methyl-3-vinyl-dodeca-hydro-1<i>H</i>-benzo[<i>f</i>]chromen-9-ol isolated from <i>Sideritis perfoliata</i>.

Çelik Ísmail Í   Ersanlı Cem Cüneyt CC   Köseoğlu Rahmi R   Akşit Hüseyin H   Erenler Ramazan R   Demirtaş Ibrahim I   Akkurt Mehmet M  

Acta crystallographica. Section E, Crystallographic communications 20160905 Pt 10

The asymmetric unit of the title compound, C<sub>20</sub>H<sub>34</sub>O<sub>2</sub>, contains two crystallographically independent mol-ecules (1 and 2) with similar conformations. In both mol-ecules, the cyclo-hexane rings adopt a chair conformation, while the oxane rings are also puckered. In the crystal, O-H⋯O hydrogen bonds connect adjacent mol-ecules, forming <i>C</i>(6) helical chains located around a 2<sub>1</sub> screw axis and running along the crystallographic <i>a</i> axis. The packin  ...[more]

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