A NOVEL 1:1 CANAL INCLUSION NETWORK FORMED BY DEOXYCHOLIC ACID DIMERS (BISLACTONES) WITH BENZENE MOLECULES: AN X-RAY STUDY

Article abstract of DOI:10.1016/0022-2860(90)80411-C

A novel canal inclusion network formed by 3α-hydroxy-5β-cholano-12α-24-bislactone (C48H74O6) with benzene molecule (1:1) in a triclinic crystal lattice has been revealed by X-ray diffraction and ¹H NMR spectroscopy.Crystal symmetry P1 with a = 15.036(4), b = 13.269(4), c = 7.196(4) Angstroem, α = 78.16(2), β = 73.42(2), γ = 66.42(2) deg, Z = 1 (one pair of deoxycholic acid (DCA) dimer and benzene in the unit cell) and D_c = 1.091 g*cm^-3.The structure was refined to R 0.082 for 3083 reflections.The DCA dimers seperated by unit translations form infinite canals along the shortest axis c.These hydrophobic canals accommodate the benzene molecules seperated by a distance of 4.55(2) Angstroem.In accordance with the vigorous thermal motion of the ring atoms the benzene molecules are bound by weak dispersion forces to the host molecules.However, atom-atom potential calculations indicate that the position and orientation of the benzene ring in the void represent the energy minimum.