The crystal structure of heptakis(2,3,6-tri-O-methyl)-beta-cyclodextrin with methylcyclohexane

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