Crystal structure of 3 beta,12 alpha-dihydroxy-5 beta-cholan-24-oic acid (iso-deoxycholic acid)

Iso-deoxycholic acid (3 beta,12 alpha-dihydroxy-5 beta-cholan-24-oic acid, iso-DCA), the 3 beta hydroxy epimer of deoxycholic acid (DCA), was synthesi zed from deoxycholic acid. The crystals, obtained by recrystallization from p-xylene, are orthorhombic, space group P2(1)2(1)2(1), with a = 7.3232(6), b = 10.5938(16) and c = 28.2957(18) Angstrom. The crystals contained no in clusion molecules, and thus differed from those of DCA when recrystallized from o-, m- and p-xylene. This absence of solvate molecules could explain t he reduction of approximate to 3 Angstrom in the b-axis length in iso-DCA w hen compared with that of DCA with xylene guests. (C) 2000 Elsevier Science B.V. All rights reserved.