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Crystal structure of (1S,3R,8R,10S)-2,2-di-chloro-10-hy-droxy-3,7,7,10-tetra-methyl-tri-cyclo-[6.4.0.0(1,3)]dodecan-9-one.

ABSTRACT: The asymmetric unit of the title compound, C16H24Cl2O2, contains two independent mol-ecules (A and B) which are built from three fused rings, viz. a seven-membered heptane ring, a six-membered cyclo-hexyl ring bearing a ketone and an alcohol group, and a cyclo-propane ring bearing two Cl atoms. In the crystal, the two mol-ecules are linked via two O-H?O hydrogen bonds, forming an A-B dimer with an R 2 (2)(10) ring motif. The A mol-ecules of these dimers are linked via a C-H?O hydrogen bond, forming chains propagating along the a-axis direction. Both mol-ecules have the same absolute configuration, i.e. 1S,3R,8R,10S, which is based on the synthetic pathway and further confirmed by resonant scattering [Flack parameter = 0.03?(5)].

SUBMITTER: Benzalim A

PROVIDER: S-EPMC4908527 | biostudies-other | 2016 May

REPOSITORIES: biostudies-other

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Crystal structure of (1S,3R,8R,10S)-2,2-di-chloro-10-hy-droxy-3,7,7,10-tetra-methyl-tri-cyclo-[6.4.0.0(1,3)]dodecan-9-one.

Benzalim Ahmed A Auhmani Aziz A Ait Itto My Youssef MY Daran Jean-Claude JC Abdelwahed Auhmani A

Acta crystallographica. Section E, Crystallographic communications 20160415 Pt 5

The asymmetric unit of the title compound, C16H24Cl2O2, contains two independent mol-ecules (A and B) which are built from three fused rings, viz. a seven-membered heptane ring, a six-membered cyclo-hexyl ring bearing a ketone and an alcohol group, and a cyclo-propane ring bearing two Cl atoms. In the crystal, the two mol-ecules are linked via two O-H⋯O hydrogen bonds, forming an A-B dimer with an R 2 (2)(10) ring motif. The A mol-ecules of these dimers are linked via a C-H⋯O hydrogen bond, form ...[more]

PMID: 27308024

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