title: Crystalline beta-cyclodextrin.12H2O reversibly dehydrates to beta-cyclodextrin.10.5 H2O under ambient conditions.
abstract: In contact with mother liquor, crystalline beta-cyclodextrin (beta-CD) hydrate has composition approximately beta-CD.12H2O. If crystals are dried at ambient conditions (18 degrees C, approximately 50% humidity), the unit cell volume diminishes approximately 30 to 50 A3. X-ray structure analysis of a dry crystal (0.89 A resolution, 4617 data, R = 0.059) showed the composition beta-CD.10.5 H2O, with approximately 5.5 water molecules in the beta-CD cavity (7 partially and 2 fully occupied sites) and approximately 5.0 between the beta-CD molecules. The positions of the beta-CD host and of most of the hydration waters are conserved during dehydration, but the occupancies of the waters in the beta-CD cavity diminish. Dry crystals put into solvent re-hydrate to the original form. The mechanism of de- and re-hydration is not evident.
authors.affiliation: Institut für Kristallographie, Freie Universität Berlin, Germany.
authors.forename: T
authors.initials: T
authors.lastname: Steiner
authors.forename: G
authors.initials: G
authors.lastname: Koellner
authors.forename: S
authors.initials: S
authors.lastname: Ali
authors.forename: D
authors.initials: D
authors.lastname: Zakim
authors.forename: W
authors.initials: W
authors.lastname: Saenger
mesh_terms: D003460:Crystallization; D003505:Cyclodextrins / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D014867:Water / Q000737:chemistry; D014961:X-Ray Diffraction; D047392:beta-Cyclodextrins
chemical_list: D003505:Cyclodextrins; D047392:beta-Cyclodextrins; D014867:Water; C031215:betadex