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Journal of Structural Chemistry

2011 year, number 3

CRYSTAL AND MOLECULAR STRUCTURE OF 3,5-DIMETHYL-1H-PYRAZOLIDE OF 3-O-ACETYL URSOLIC ACID

S. A. Popov, L. A. Glinskaya, T. E. Kokina, R. F. Klevtsova, A. V. Shpatov
Keywords: pyrazolides, ursolic acid, crystal structure
Pages: 599-604

Abstract

3,5-Dimethyl-1Н-pyrazolide of 3-O-acetyl ursolic acid (II) is obtained in the course of the interaction of 3-O-acetyl ursolic acid acyl chloride (I) and 3,5-dimethyl-1Н-pyrazole. The crystal structure of compound II is determined from the single crystal XRD data (150 K, Вruker X8 Apex CCD autodiffractometer, МоKα radiation). The crystals are rhombic, the unit cell parameters are as follows: a = 10.6034(2) Å, b = 12.4096(2) Å, c = 24.5972(5) Å, Р212121 space group. The structure consists of discrete acentric molecules. When pyrazolide II is boiled in the alcohol alkali solution, secondary hydroxyl is deacetylated and 3,5-dimethyl-1H-pyrazolide of ursolic acid IV is formed. Compounds II and IV are studied by NMR spectroscopy.