Polymorphism of inclusion complexes and unsolvated hosts .4. Dimorphism of the acetone host-guest complex of dianilinegossypol. Structures of the alpha- and beta-phase complexes

Crystal structures of the alpha- and beta-phase inclusion complexes of dianilinegossypol with acetone obtained at 20 degrees and 30 degrees C, respectively, have been determined by X-ray structure analysis. Crystal data of the alpha-phase complex are: C42H40O6N2 . 2C(3)H(6)O, orthorhombic, space group Pccn, a = 29.501(9), b = 10.866(2), c = 13.756(3) Angstrom, V = 4409(1) Angstrom(3), Z = 4, D-x = 1.18 g cm(-3). The structure has been refined to a final R value of 0.117 for 1401 observed reflections. The host-guest ratio for the beta-phase complex is the same (1 : 2) and the crystals are monoclinic, space group C2/c, a = 28.352(6), b = 11.836(2), c = 13.196(1) Angstrom, beta = 93.05(1)degrees, V = 4422(2) Angstrom(3), Z = 4, D-x = 1.18 g cm(-3). The structure has been refined to a final R value of 0.077 for 1414 observed reflections. In both phases molecules of dianilinegossypol form hydrogen-bonded ribbons by O(4)-H ... O(3) H-bonds. Phases are determined by the same structural motif. In the beta-phase complex the cages are in the form of prisms but in the alpha-phase clathrate they undergo a modification by shrinking in two directions and widening in one. Molecules of acetone are hydrogen bonded to the host molecules via a O(1)-H ... O(G) bond and are accommodated in cavities for both complexes, i.e. both phases are cryptate-type inclusion complexes.