Crystal structure and Van der Waals energy study of the 2:1 inclusion compound between deoxycholic acid and norbornadiene.

Crystal of the title compd. are orthorhombic, space group P212121, with a 27.125(8), b 13.456(4), and c 14.212(5) .ANG., Z = 4. The structure was refined to R = 0.11 and Rw = 0.14 for 2451 obsd. reflections with I > 3.sigma.(I), at. parameters are given. The crystal structure is characterized by an assembly of bilayers which are slightly different from those of other orthorhombic phases studied so far. The section of the cavities in which the norbornadiene is accommodated is almost square, so that mols. or substituents of approx. spherical shape can be occluded. Van der Waals energy calcns. allow the location of the guest mols. which mainly interact with Me groups