Experimental charge density and electrostatic potential of glycyl-L-threonine dihydrate

被引:55
作者
Benabicha, F
Pichon-Pesme, V
Jelsch, C
Lecomte, J
Khmou, A
机构
[1] Univ Nancy 1, Lab Cristallog & Modelisat Mat Mineraux & Biol, UPRES A CNRS 7036, Fac Sci, F-54506 Vandoeuvre Nancy, France
[2] Univ Moulay Ismail, Dept Phys, Meknes, Morocco
来源
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE | 2000年 / 56卷 / 01期
关键词
D O I
10.1107/S0108768199014251
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The experimental electron density distribution in glycyl-L-threonine dihydrate has been investigated using single-crystal X-ray diffraction data at 110 K to a resolution of (sin theta/lambda) = 1.2 Angstrom(-1). Multipolar pseudo-atom refinement was carried out against 5417 observed data and the molecular electron density was analyzed using topological methods. The experimental electrostatic potential around the molecule is discussed in terms of molecular interactions. Crystal data: C6H12N2O4.-2H(2)O, M-r = 212.2, orthorhombic, P2(1)2(1)2(1), Z = 4, F(000) = 456 e, T = 110 K, a = 9.572 (3), b = 1.0.039 (3), c = 10.548 (2) Angstrom, V = 1013.6 (4) Angstrom(3), D-x = 1.3 g cm(-3), mu = 1.2 cm(-1) for lambda(Mo) = 0.7107 Angstrom.
引用
收藏
页码:155 / 165
页数:11
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