title: The crystal and molecular structure of the trisaccharide erlose trihydrate.
abstract: Erlose [beta-D-fructofuranosyl O-alpha-D-glucopyranosyl-(1-->4)-D-glucopyranoside] trihydrate, C18H32 O16.3H2O, M(r) = 558.48, is orthorhombic, P2(1)2(1)2(1) with a = 31.164(7), b = 13.111(5), c = 11.636(5) A, and Z = 8. The structure was solved by direct methods, and refined to R = 0.035 for 3926 observed reflections. The unit cell contains two independent molecules having a similar conformation. The conformation of the alpha-(1-->2) glycosidic linkage is similar to that observed in erlose monohydrate, whereas the conformation of the alpha-(1-->4) glycosidic linkage differs significantly. The molecule has no intramolecular hydrogen-bonds except for the minor components of three-center bonds, but indirect intramolecular hydrogen-bonds through the water molecules are formed. The hydrogen-bond system in the crystal structure consists of infinite and finite chains crosslinked by water molecules.
authors.affiliation: Faculty of Pharmaceutical Sciences, Kyoto University, Japan.
authors.forename: T
authors.initials: T
authors.lastname: Taga
authors.forename: E
authors.initials: E
authors.lastname: Inagaki
authors.forename: Y
authors.initials: Y
authors.lastname: Fujimori
authors.forename: S
authors.initials: S
authors.lastname: Nakamura
mesh_terms: D002236:Carbohydrate Conformation; D002240:Carbohydrate Sequence; D002327:Cariostatic Agents / Q000737:chemistry*; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D008956:Models, Chemical; D008958:Models, Molecular; D008969:Molecular Sequence Data; D013549:Sweetening Agents / Q000737:chemistry*; D014312:Trisaccharides / Q000737:chemistry*; D014867:Water / Q000737:chemistry
chemical_list: D002327:Cariostatic Agents; D013549:Sweetening Agents; D014312:Trisaccharides; D014867:Water; C026440:glucosylsucrose