异麦芽糖酸钠（NaC₆H₁₁O₆·H₂O）的晶体结构。

Crystal structure of sodium isosaccharate, NaC6H11O6 x H2O.

作者信息

Bontchev Ranko P, Moore Robert C

机构信息

Sandia National Laboratories, PO Box 5800, MS 0779 Albuquerque, NM 87185-0779, USA.

出版信息

Carbohydr Res. 2004 Mar 15;339(4):801-5. doi: 10.1016/j.carres.2003.12.019.

DOI:10.1016/j.carres.2003.12.019

PMID:14980822

Abstract

Sodium isosaccharate, NaC(6)H(11)O(6).H(2)O (Na-ISA), has been synthesized, and its crystal structure solved by single-crystal X-ray diffraction methods. Na-ISA crystallizes in the monoclinic space group P2(1) (#4) with cell parameters a = 9.2267(11) A, b = 5.0765(6) A, c = 9.7435(11) A, beta = 103.304(2) degrees, V = 444.13(9) A(3), Z = 2. The structure was refined by full-matrix least-squares on F2 yielding final R-values (all data) R1 = 0.0361 and Rw2 = 0.0935. The structure of Na-ISA consists of (C(6)H(11)O(6))(-) anions arranged in layers parallel to the bc plane. An extended network of O-H...O hydrogen bonds links the (ISA)(-) anions and the crystal water molecules. Each sodium atom is coordinated by four oxygen atoms belonging to four different (ISA)(-) anions and by one water molecule. The resulting NaO(5) polyhedra are linked by sharing common corners in zig-zag chains running parallel to the b-axis.

摘要

异麦芽糖酸钠，NaC(6)H(11)O(6).H(2)O（Na - ISA）已被合成，并通过单晶X射线衍射方法解析了其晶体结构。Na - ISA以单斜空间群P2(1)（#4）结晶，晶胞参数为a = 9.2267(11) Å，b = 5.0765(6) Å，c = 9.7435(11) Å，β = 103.304(2)°，V = 444.13(9) Å(3)，Z = 2。结构通过对F2进行全矩阵最小二乘法精修，最终R值（所有数据）R1 = 0.0361，Rw2 = 0.0935。Na - ISA的结构由平行于bc平面排列成层的（C(6)H(11)O(6))(-)阴离子组成。一个扩展的O - H...O氢键网络连接着（ISA）(-)阴离子和结晶水分子。每个钠原子由属于四个不同（ISA）(-)阴离子的四个氧原子和一个水分子配位。所得的NaO(5)多面体通过在平行于b轴的锯齿链中共享公共角而相连。