THE MONOCLINIC PHASE OF THE 2/1 INCLUSION COMPOUND BETWEEN DEOXYCHOLIC-ACID AND O-XYLENE

(3alpha,5beta,12alpha)-3,12-Dihydroxycholan-24-oic acid-o-xylene (2/1), 2C24H40O4.C8H10, M(r) = 891.328, monoclinic, P2(1), a = 7.238 (7), b = 26.171 (12), c = 13.510 (9) angstrom, beta = 90.91 (9)degrees, V = 2559 (3) angstrom3, Z = 2, D(m) = 1.16, D(x) = 1.157 g cm-3, lambda(Cu Kalpha) = 1.54178 angstrom, mu = 5.15 cm-1, F(000)) = 980, T = 293 K, R = 0. 123 (wR = 0.153) for 2662 observed reflections and 518 refined parameters. The crystals of the title compound belong to the monoclinic system. However, the presence of pseudo-twofold screw axes among the host molecules makes the structure of the bilayer, as well as the spatial relationships between them, similar to that of all so far known orthorhombic crystals. The guest molecules fill the space in the channels almost completely, occupy well defined positions and interact with the surrounding host molecules at distances close to the sum of van der Waals radii.