Abstract
The crystal and molecular structure of ursodeoxycholic acid (3α,7β-dihydroxy-5β-cholanoic acid),] C24H40O4, is reported. Crystals are orthorhombic, space groupP212121 (No. 19) withZ=8 in a cell of dimensions,a=12.311(1),b=13.272(1), andc=26.615(2) A. The structure has been refined to a residual of 0.056 for 4153 significant reflections measured on a four-circle diffractometer using copper radiation. The twe molecules in the asymmetric unit have conformations typical of other bile acids with ringsA andB beingcis-fused. The hydroxyl group of C7 isβ-equatorial in each molecule, but the 17β side chains adopt different conformations in the two molecules. In the crystal structure a complex hydrogen bonding network involves both hydroxyl and carboxyl groups. The crystal structure is compared to that of chenodeoxycholic acid, (3α,7α-dihydroxy-5β-cholanoic acid.
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