Koetjapic acid chloroform hemisolvate

Koetjapic acid chloroform hemisolvate

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The asymmetric unit of the title compound, C30H46O4·0.5CHCl3, consists of one koetjapic acid [systematic name: (3R,4aR,4bS,7S,8S,10bS,12aS)-7-(2-carboxyethyl)-3,4b,7,10b,12a-pentamethyl-8-(prop-1-en-2-yl)-1,2,3,4,4a,4b,5,6,7,8,9,10,10b,11,12,12a-hexadecahydrochrysene-3-carboxylic acid] molecule and one half-molecule of Gas Wash/Dry Combo chloroform 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 intermediate between envelope and half-chair Low Leg Power Recliner and ring B adopts an envelope conformation whereas rings C and D adopt chair conformations.A weak intramolecular C—H.O hydrogen bond is observed.

The koetjapic acid molecules are linked into dimers by two pairs of intermolecular O—H.O hydrogen bonds.The dimers are stacked along the c axis.