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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, C(30)H(46)O(3)·0.25C(6)H(14)·0.25H(2)O. 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-H(carbox-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.

SUBMITTER: Awang K 

PROVIDER: S-EPMC2977831 | biostudies-other | 2009

REPOSITORIES: biostudies-other

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

Awang Khalijah K   Yusoff Mahfizah M   Mohamad Khalit K   Chong Soo Lim SL   Ng Seik Weng SW  

Acta crystallographica. Section E, Structure reports online 20090430 Pt 5

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, C(30)H(46)O(3)·0.25C(6)H(14)·0.25H(2)O. 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-H(carbox-yl)⋯O hydr  ...[more]