title: Crystal structure of the dimeric beta-cyclodextrin complex with 1,12-dodecanediol.
abstract: The structure of the complex of beta-cyclodextrin (beta-CD) with 1,12-dodecanediol has been determined at 173 K and refined to a final R=0.0615 based on 22,386 independent reflections. The complex crystallizes in the triclinic space group P1; with a=17.926(4), b=15.399(3), c=15.416(3) A, alpha=103.425(4), beta=113.404(4), gamma=98.858(4) degrees, D(c)=1.362 Mg cm(-3) and V=3651.4(13) A(3) for Z=1. One molecule of the diol is located as a guest in the hydrophobic cavity of a beta-CD-dimer, forming a [3]pseudorotaxane. The guest molecule shows a disorder over two positions. The hydroxyl groups of the diol emerge from the primary faces of the beta-CD dimer and form several hydrogen bonds with water molecules lying in the interstitial space, similarly to dimeric complexes of beta-CD with other alpha,omega-bifunctional guests.
authors.affiliation: Laboratoire des Interactions Moléculaires et Réactivité Chimique et Photochimique (UMR 5623), Bâtiment 2R1, Université Paul Sabatier, 118 route de Narbonne, F-31062 Toulouse, France.
authors.forename: Tzvetana
authors.initials: T
authors.lastname: Bojinova
authors.forename: Heinz
authors.initials: H
authors.lastname: Gornitzka
authors.forename: Nancy
authors.initials: N
authors.lastname: Lauth-de Viguerie
authors.forename: Isabelle
authors.initials: I
authors.lastname: Rico-Lattes
mesh_terms: D000438:Alcohols / Q000737:chemistry*; D000473:Alkanes / Q000737:chemistry; D018360:Crystallography, X-Ray; D003505:Cyclodextrins / Q000737:chemistry*; D019281:Dimerization; D006860:Hydrogen Bonding; D015394:Molecular Structure; D014867:Water / Q000737:chemistry; D047392:beta-Cyclodextrins
chemical_list: D000438:Alcohols; D000473:Alkanes; D003505:Cyclodextrins; D047392:beta-Cyclodextrins; D014867:Water; C031215:betadex; C012867:decane