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2-[(3S,3aS,5R,8S,8aS)-3,8-Di-methyl-hexa-hydro-1H,4H-3a,8a-ep-oxy-azulen-5-yl]propan-2-ol.

Burrett S, Taylor DK, Tiekink ER - Acta Crystallogr Sect E Struct Rep Online (2014)

Bottom Line: In each mol-ecule, the conformation of the seven-membered ring is a half-chair, with the Cmethyl-ene-Cmethine bond, flanked by methyl-ene C atoms, being the back of the chair.Mol-ecules of A self-associate into a chain as do those of D.A third independent chain comprising B and C mol-ecules is also formed.

View Article: PubMed Central - HTML - PubMed

Affiliation: School of Agriculture, Food and Wine, The University of Adelaide, Waite Campus, PMB 1, Glen Osmond, SA 5064, Australia.

ABSTRACT
Four independent mol-ecules (A-D) comprise the asymmetric unit of the title compound, C15H26O2, which differ only in the relative orientations of the terminal -C(Me)2OH groups [e.g. the range of Cmethyl-ene-Cmethine-Cquaternary-Ohy-droxy torsion angles is 52.7 (7)-57.1 (6)°, where the Cmethyl-ene atom is bound to an epoxide C atom]. The five-membered rings adopt envelope conformations, with the methyl-ene C atom adjacent to the methine C atom being the flap atom in each case. In each mol-ecule, the conformation of the seven-membered ring is a half-chair, with the Cmethyl-ene-Cmethine bond, flanked by methyl-ene C atoms, being the back of the chair. Supra-molecular helical chains along the b axis are found in the crystal packing, sustained by hy-droxy-epoxide O-H⋯O hydrogen bonding. Mol-ecules of A self-associate into a chain as do those of D. A third independent chain comprising B and C mol-ecules is also formed. The studied crystal is a pseudo-merohedral twin (minor component ca 21%).

No MeSH data available.


Related in: MedlinePlus

The molecular structure of the independent molecule A in (I), with atom labelling. The displacement ellipsoids are drawn at the 50% probability level. The other molecules are virtually identical and have sequential atom labelling.
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Fap1: The molecular structure of the independent molecule A in (I), with atom labelling. The displacement ellipsoids are drawn at the 50% probability level. The other molecules are virtually identical and have sequential atom labelling.


2-[(3S,3aS,5R,8S,8aS)-3,8-Di-methyl-hexa-hydro-1H,4H-3a,8a-ep-oxy-azulen-5-yl]propan-2-ol.

Burrett S, Taylor DK, Tiekink ER - Acta Crystallogr Sect E Struct Rep Online (2014)

The molecular structure of the independent molecule A in (I), with atom labelling. The displacement ellipsoids are drawn at the 50% probability level. The other molecules are virtually identical and have sequential atom labelling.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4120619&req=5

Fap1: The molecular structure of the independent molecule A in (I), with atom labelling. The displacement ellipsoids are drawn at the 50% probability level. The other molecules are virtually identical and have sequential atom labelling.
Bottom Line: In each mol-ecule, the conformation of the seven-membered ring is a half-chair, with the Cmethyl-ene-Cmethine bond, flanked by methyl-ene C atoms, being the back of the chair.Mol-ecules of A self-associate into a chain as do those of D.A third independent chain comprising B and C mol-ecules is also formed.

View Article: PubMed Central - HTML - PubMed

Affiliation: School of Agriculture, Food and Wine, The University of Adelaide, Waite Campus, PMB 1, Glen Osmond, SA 5064, Australia.

ABSTRACT
Four independent mol-ecules (A-D) comprise the asymmetric unit of the title compound, C15H26O2, which differ only in the relative orientations of the terminal -C(Me)2OH groups [e.g. the range of Cmethyl-ene-Cmethine-Cquaternary-Ohy-droxy torsion angles is 52.7 (7)-57.1 (6)°, where the Cmethyl-ene atom is bound to an epoxide C atom]. The five-membered rings adopt envelope conformations, with the methyl-ene C atom adjacent to the methine C atom being the flap atom in each case. In each mol-ecule, the conformation of the seven-membered ring is a half-chair, with the Cmethyl-ene-Cmethine bond, flanked by methyl-ene C atoms, being the back of the chair. Supra-molecular helical chains along the b axis are found in the crystal packing, sustained by hy-droxy-epoxide O-H⋯O hydrogen bonding. Mol-ecules of A self-associate into a chain as do those of D. A third independent chain comprising B and C mol-ecules is also formed. The studied crystal is a pseudo-merohedral twin (minor component ca 21%).

No MeSH data available.


Related in: MedlinePlus