title: X-ray structure of beta-cyclodextrin-2,7-dihydroxy-naphthalene.4.6 H(2)O: an unusually distorted macrocycle.
abstract: The inclusion complex beta-cyclodextrin.2,7-dihydroxynaphthalene.4.6 H(2)O crystallized in the monoclinic space group P2(1), with a=14.082(3), b=19.079(4), c=12.417(3) A, beta=109.28(3) degrees, V=3149.0(11) A(3), and Z=2. An X-ray study performed at room temperature shows that the crystal packing is of the herringbone type with one 2,7-dihydroxynaphthalene included completely in the beta-CD cavity, its long axis being oriented along the beta-CD molecular axis, and 4.6 water molecules are placed in the interstitial space. The beta-CD macrocycle is elliptically distorted, and the guest molecule is held in the hydrophobic beta-CD cavity by C-H...O and C-H...pi interactions.
authors.affiliation: Institut für Kristallographie, Freie Universität Berlin, Takustrasse 6, D-14195 Berlin, Germany.
authors.forename: M
authors.initials: M
authors.lastname: Añibarro
authors.forename: K
authors.initials: K
authors.lastname: Gessler
authors.forename: I
authors.initials: I
authors.lastname: Usón
authors.forename: G M
authors.initials: GM
authors.lastname: Sheldrick
authors.forename: W
authors.initials: W
authors.lastname: Saenger
mesh_terms: D018360:Crystallography, X-Ray; D003505:Cyclodextrins / Q000737:chemistry*; D006860:Hydrogen Bonding; D008024:Ligands; D008968:Molecular Conformation; D015394:Molecular Structure; D009281:Naphthalenes / Q000737:chemistry*; D009844:Oligosaccharides / Q000737:chemistry; D014867:Water; D047392:beta-Cyclodextrins
chemical_list: D003505:Cyclodextrins; D008024:Ligands; D009281:Naphthalenes; D009844:Oligosaccharides; D047392:beta-Cyclodextrins; C443422:cyclodextrin-2,7-dihydroxy-naphthalene; D014867:Water