3-Oxoolean-1-en-28-oic acid–n-hexane–water (4/1/1) from the bark ofWalsura pinnataHassk

Khalijah Awang,Khalit Mohamad,Seik Weng Ng,Soo Lim Chong,Mahfizah Yusoff

doi:10.1107/s1600536809015086

Khalijah Awang, Khalit Mohamad + Show 3 more

Open Access

https://doi.org/10.1107/s1600536809015086

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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 molecules in the asymmetric unit of the title compound. The three six-membered cyclohexane rings in each molecule adopt chair conformations and the carboxyl substituent occupies an axial/equatorial position. The two independent molecules are linked by a pair of O—Hcarboxyl⋯O hydrogen bonds into a dimer. The n-hexane molecule is disordered about a twofold rotation axis and the water molecule lies on a twofold rotation axis. In addition, the cyclohexone carbonyl group of one of the independent molecules is disordered over two sites with occupancies of 0.75 and 0.25.

Highlights

3-Oxoolean-1-en-28-oic acid, isolated from the bark of Walsura pinnata Hassk, crystallized from n-hexane as an nhexane 0.25-solvent 0.25-hydrate, C30H46O30.25C6H140.25H2O
The two independent molecules are linked by a pair of O—Hcarboxyl O hydrogen bonds into a dimer
The n-hexane molecule is disordered about a twofold rotation axis and the water molecule lies on a twofold rotation axis

Summary

Introduction

3-Oxoolean-1-en-28-oic acid, isolated from the bark of Walsura pinnata Hassk, crystallized from n-hexane as an nhexane 0.25-solvent 0.25-hydrate, C30H46O30.25C6H140.25H2O. Water (4/1/1) from the bark of Walsura pinnata Hassk H-atom parameters constrained max = 0.81 e Å 3 There are two independent molecules in the asymmetric unit of the title compound. The two independent molecules are linked by a pair of O—Hcarboxyl O hydrogen bonds into a dimer.

Results

Conclusion