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A P212121 polymorph of (+)-clusianone


Nagalingam, Sree Vaneesa and Wong, Janet Pik Ching and Break, Mohammed Khaled and Mohamed Tahir, Mohamed Ibrahim and Khoo, Teng Jin (2013) A P212121 polymorph of (+)-clusianone. Acta Crystallographica Section E: Structure Reports Online, 69 (pt.12). o1799-o1800. ISSN 1600-5368


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 [α]20value 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.

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Additional Metadata

Item Type: Article
Divisions: Faculty of Science
DOI Number: https://doi.org/10.1107/S1600536813031036
Publisher: International Union of Crystallography
Keywords: Single-crystal X-ray study; Clusianone.
Depositing User: Umikalthom Abdullah
Date Deposited: 11 Sep 2014 01:27
Last Modified: 07 Dec 2015 03:30
Altmetrics: http://www.altmetric.com/details.php?domain=psasir.upm.edu.my&doi=10.1107/S1600536813031036
URI: http://psasir.upm.edu.my/id/eprint/30268
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