Methyl 4-O-β-L-fucopyranosyl α-D-glucopyranoside hemihydrate

被引：0

作者：

Eriksson, Lars ^{[1
]}

Stenutz, Roland ^{[2
]}

Widmalm, Göran ^{[3
]}

机构：

[1] Division of Structural Chemistry, Arrhenius Laboratory, Stockholm University, S-106 91 Stockholm, Sweden

[2] Department of Chemistry, Swed. Univ. of Agricultural Sciences, Box 7015, S-750 07 Uppsala, Sweden

[3] Department of Organic Chemistry, Arrhenius Laboratory, Stockholm University, S-106 91 Stockholm, Sweden

来源：

| 1600年 / Munksgaard Int Publ. Ltd., Copenhagen K, Denmark卷 / 56期

关键词：

Conformations - Crystal atomic structure - Hydrogen bonds - Hydrophobicity - Molecular dynamics - Molecular structure - Water;

D O I：

10.1107/S0108270100003589

中图分类号：

学科分类号：

摘要：

The crystal structure of methyl 4-O-β-L-fucopyranosyl α-D-glucopyranoside hemihydrate C13H24O10&middot0.5H2O is organized in sheets with antiparallel strands, where hydrophobic interaction accounts for partial stabilization. Infinite hydrogen-bonding networks are observed within each layer as well as between layers; some of these hydrogen bonds are mediated by water molecules. The conformation of the disaccharide is described by the glycosidic torsion angles: φH = -6.1° and ψH = 34.3°. The global energy minimum conformation as calculated by molecular mechanics in vacuo has φH = -58° and φH = -20°. Thus, quite substantial changes are observed between the in vacuo structure and the crystal structure with its infinite hydrogen-bonding networks.

引用

页码：702 / 704

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