β-D-吡喃半乳糖胺的晶体结构。

Crystal structure of beta-D-galactopyranosylamine.

作者信息

Samudzi C T, Ruble J R, Jeffrey G A

出版信息

Carbohydr Res. 1985 Oct 1;142(1):39-45. doi: 10.1016/s0008-6215(00)90731-6.

Abstract

The crystal structure of beta-D-galactopyranosylamine (C6H13O5N) is orthorhombic, with space group P2(1)2(1)2(1), and cell dimensions a = 7.703(2), b = 7.788(2), c = 12.645(3) A, V = 757.612 A3, Z = 4; Dc and Dm are 1.573 and 1.587 cm-3, respectively. Using MoK alpha radiation (lambda = 0.7107 A), 2841 reflections were measured on a CAD-4 diffractometer. The structure was solved by using MULTAN-78, and refined anisotropically for the non-hydrogen positional and thermal parameters. Final agreement indices are R(F) = 0.074, wR(F) = 0.086, and S = 2.1523. The conformation is 4C1(D). The orientation of the primary alcohol group is gauche/trans. An unexpected feature of the hydrogen bonding is that the amino group accepts a strong O-H---N bond, but has no donor functionality in the crystal structure.

摘要

β-D-吡喃半乳糖胺（C6H13O5N）的晶体结构为正交晶系，空间群为P2(1)2(1)2(1)，晶胞参数a = 7.703(2) Å，b = 7.788(2) Å，c = 12.645(3) Å，V = 757.612 Å3，Z = 4；晶体密度Dc和测量密度Dm分别为1.573和1.587 g/cm3。使用钼Kα辐射（λ = 0.7107 Å），在CAD-4衍射仪上测量了2841个反射。结构通过使用MULTAN-78求解，并对非氢原子的位置和热参数进行各向异性精修。最终的一致性指标为R(F) = 0.074，wR(F) = 0.086，S = 2.1523。构象为4C1(D)。伯醇基团的取向为gauche/trans。氢键的一个意外特征是氨基接受一个强的O-H---N键，但在晶体结构中没有供体功能。