Crystal structure of a new cyclomaltoheptaose hydrate: β-cyclodextrin•7.5H2O

The crystallographic study of a partially hydrated form of cyclomaltoheptaose (beta-cyclodextrin, beta CD) is reported. C42H70O35 center dot 7.5H(2)O; space group P2(1) with unit cell constants a = 15.1667(5), b = 10.1850(3), c = 20.9694(7) angstrom, beta = 110.993(2)degrees; final discrepancy index R = 0.0760 for the 6181 observed reflections and 784 refined parameters. One water molecule is included in the cavity and distributed over two partially occupied positions, the other 6.5 waters distributed over eight positions are located as space-filler between the macrocycles. The crystal structure belongs to the cage-type, like that observed in Form I (beta CD center dot 12H(2)O; Lindner, K; Saenger, W. Carbohydr. Res. 1982, 99, 103-115) and Form II (beta CD center dot 11H(2)O; Betzel, C., et al. J. Am. Chem. Soc., 1984, 106, 7545-7567). (C) 2009 Elsevier Ltd. All rights reserved.