Koetjapic acid chloro-form hemisolvate.

ABSTRACT: The asymmetric unit of the title compound, C(30)H(46)O(4)·0.5CHCl(3), consists of one koetjapic acid [systematic name: (3R,4aR,4bS,7S,8S,10bS,12aS)-7-(2-carboxy-ethyl)-3,4b,7,10b,12a-penta-methyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12,12a-hexa-deca-hydro-chrysene-3-carboxylic acid] mol-ecule and one half-mol-ecule of chloro-form solvent, which is disordered about a twofold rotation axis. The symmetry-independent component is further disordered over two sites, with occupancies of 0.30 and 0.20. The koetjapic acid contains a fused four-ring system, A/B/C/D. The A/B, B/C and C/D junctions adopt E/trans/cis configurations, respectively. The conformation of ring A is inter-mediate between envelope and half-chair and ring B adopts an envelope conformation whereas rings C and D adopt chair conformations. A weak intra-molecular C-H?O hydrogen bond is observed. The koetjapic acid mol-ecules are linked into dimers by two pairs of inter-molecular O-H?O hydrogen bonds. The dimers are stacked along the c axis.

SUBMITTER: Nassar ZD 

PROVIDER: S-EPMC2979496 | biostudies-literature | 2010 May

REPOSITORIES: biostudies-literature