title: Crystal and molecular structure of allyl O-(sodium 3-deoxy-alpha-D-manno-2-octulopyranosylonate)-(2-->8)-O-(sodium 3-deoxy-alpha-D-manno-2-octulopyranosidonate)-monohydrate.
abstract: The alpha-(2-->8)-linked Kdo disaccharide derivative allyl O-(sodium 3-deoxy-alpha-D-manno-2-octulopyranosylonate)-(2-->8)-O-(sodium 3-deoxy-alpha-D-manno-2-octulopyranosidonate)-monohydrate C19H28O15Na2.H2O, M(r) = 542.32, is orthorhombic, P2(1)2(1)2(1) with a = 9.229(1), b = 12.036(1), c = 21.671(1) A, and Z = 4. The structure was solved by direct methods and refined to R = 0.040 for 2677 observed reflections. The torsion angles about the (2-->8)-glycosidic bond are stabilized by an intramolecular hydrogen bond between the carboxylate group at the anomeric carbon atom of the terminal Kdo residue and the hydroxyl group O-17 of the second Kdo moiety.
authors.affiliation: Preclinical Research, Sandoz Pharma, Basel, Switzerland.
authors.forename: V
authors.initials: V
authors.lastname: Mikol
authors.forename: P
authors.initials: P
authors.lastname: Kosma
authors.forename: H
authors.initials: H
authors.lastname: Brade
mesh_terms: D002236:Carbohydrate Conformation; D002240:Carbohydrate Sequence; D018360:Crystallography, X-Ray; D004187:Disaccharides / Q000737:chemistry*; D006027:Glycosides / Q000737:chemistry*; D008958:Models, Molecular; D008969:Molecular Sequence Data; D015394:Molecular Structure; D013400:Sugar Acids / Q000737:chemistry*
chemical_list: D004187:Disaccharides; D006027:Glycosides; D013400:Sugar Acids; C090688:allyl O-(sodium 3-deoxymanno-2-octulopyranosylonate)-(2-8)-O-(sodium 3-deoxymanno-2-octulopyranosidonate) monohydrate