Acta Crystallographica Section E

Structure Reports Online

Volume 69, Part 12 (December 2013)

organic compounds

Acta Cryst. (2013). E69, o1799-o1800    [ doi:10.1107/S1600536813031036 ]

A P212121 polymorph of (+)-clusianone

S. Vaneesa Nagalingam, J. Wong Pik Ching, M. Khaled bin Break, M. I. M. Tahir and T.-J. Khoo

Abstract: The title compound, C33H42O4 [systematic name: (1S,5S,7R)-3-benzoyl-4-hy­droxy-8,8-dimethyl-1,5,7-tris­(3-methyl­but-2-­enyl)bi­cyclo­[3.3.1]nona-3-ene-2,9-dione], has a central bi­cyclo­[3.3.1]nonane-2,4,9-trione surrounded by tetra­prenyl­ated and benzoyl groups. The compound was recrystallized several times in methanol using both a slow evaporation method and with a crystal-seeding technique. This subsequently produced diffraction-quality crystals which crystallize in the ortho­rhom­bic space group P212121, in contrast to a previous report of a structure determination in the Pna21 space group [McCandlish et al. (1976). Acta Cryst. B32, 1793-1801]. The title compound has a melting point of 365-366 K, and a specific rotation [[alpha]]20 value of +51.94°. A strong intra­molecular O-H...O hydrogen bond is noted. In the crystal, mol­ecules are assembled in the ab plane by weak C-H...O inter­actions.

CCDC reference: 971489

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