The crystal structure of heptakis(2,3,6-tri-O-methyl)-beta-cyclodextrin with methylcyclohexane
Rontoyianni A, Mavridis IM, Israel R, Beurskens G
JOURNAL OF INCLUSION PHENOMENA AND MOLECULAR RECOGNITION IN CHEMISTRY 32 (4): 415-428 DEC 1998

Abstract:
The structure of the complex of the permethylated cyclodextrin, heptakis(2,3,6-tri-O-methyl)-beta-cyclodextrin (TM-beta CD) with methylcyclohexane: space group P2(1)2(1)2(1), a = 11.149(2), b = 25.664(2) and c = 29.427(5) Angstrom has been determined at room temperature. The structure has been solved using Patterson vector search methods and Fourier recycling and refined to a final R-value of 0.0957 for 2961 observed reflections. One methylcyclohexane molecule, disordered over two positions, is completely enclosed in the (TM-beta CD) host, the latter exhibiting induced fit towards the guest. The complex molecules are stacked in a head-to-tail herringbone mode along the shortest axis a. This kind of packing allows for a large number of short contacts between the host molecules.