3-Oxoolean-1-en-28-oic acid-n-hexa-ne-water (4/1/1) from the bark of Walsura pinnata Hassk

Abstract

3-Oxoolean-1-en-28-oic acid, isolated from the bark of Walsura pinnata Hassk, crystallized from n-hexane as an n-hexane 0.25-solvent 0.25-hydrate, C30H46O3·0.25C6H14·0.25H2O. There are two independent mol-ecules in the asymmetric unit of the title compound. The three six-membered cyclo-hexane rings in each mol-ecule adopt chair conformations and the carboxyl substituent occupies an axial/equatorial position. The two independent mol-ecules are linked by a pair of O - Hcarbox-yl⋯O hydrogen bonds into a dimer. The n-hexane mol-ecule is disordered about a twofold rotation axis and the water mol-ecule lies on a twofold rotation axis. In addition, the cyclo-hexone carbonyl group of one of the independent mol-ecules is disordered over two sites with occupancies of 0.75 and 0.25.