β-D-呋喃果糖基α-D-吡喃木糖苷半水合物的晶体和分子结构

The crystal and molecular structure of beta-D-fructofuranosyl alpha-D-xylopyranoside hemihydrate.

作者信息

Taga T, Inagaki E, Fujimori Y, Fujita K, Hara K

机构信息

Faculty of Pharmaceutical Sciences, Kyoto University, Japan.

出版信息

Carbohydr Res. 1993 Mar 17;241:63-9. doi: 10.1016/0008-6215(93)80095-v.

DOI:10.1016/0008-6215(93)80095-v

PMID:8472262

Abstract

The crystal and molecular structure of beta-D-fructofuranosyl alpha-D-xylopyranoside (xylosucrose) hemihydrate, C11H20O10.0.5H2O, is orthorhombic, P2(1)2(1)2, with a = 20.919(5), b = 18.727(2), c = 7.071(1) A, V = 2770.1(2) A3, Z = 8, and Dx = 1.541 g.cm-3. The structure was solved by direct methods and refined to R = 0.040 for 2564 observed reflections. Two independent xylosucrose molecules exist in the unit cell, and their conformations about the 1-->2' glycosidic bond are similar to sucrose. The orientations of the primary hydroxyl groups in the two molecules differ. An O-1'...O-2 intramolecular hydrogen bond was observed in the one molecule, while an O-6'...O-5 intramolecular hydrogen bond was observed in the other involving disorder of O-6'.

摘要

β-D-呋喃果糖基α-D-吡喃木糖苷（木糖蔗糖）半水合物C11H20O10·0.5H2O的晶体和分子结构为正交晶系，空间群P2(1)2(1)2，a = 20.919(5) Å，b = 18.727(2) Å，c = 7.071(1) Å，V = 2770.1(2) Å3，Z = 8，Dx = 1.541 g·cm-3。该结构通过直接法解析，并对2564个观测反射进行精修，R = 0.040。晶胞中存在两个独立的木糖蔗糖分子，它们关于1→2'糖苷键的构象与蔗糖相似。两个分子中伯羟基的取向不同。在一个分子中观察到O-1'…O-2分子内氢键，而在另一个分子中观察到涉及O-6'无序的O-6'…O-5分子内氢键。