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

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 θ/λ) = 1.2 Å−1. Multipolar pseudo‐atom refinement was carried out against 5417 observed data and the molecular electron de...

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Bibliographic Details
Published in:Acta crystallographica. Section B, Structural science Structural science, 2000-02, Vol.56 (1), p.155-165
Main Authors: Benabicha, Farid, Pichon-Pesme, Virginie, Jelsch, Christian, Lecomte, Claude, Khmou, Ahmed
Format: Article
Language:English
Subjects:
Aminoacids and peptides
Charge density
Condensed matter: structure, mechanical and thermal properties
Dipeptides - chemistry
Electrostatic potential
Exact sciences and technology
Glycyl-l-threonine dihydrate
Hydrogen Bonding
Organic compounds
Peptides
Physics
Protein Conformation
Static Electricity
Structure of solids and liquids
crystallography
Structure of specific crystalline solids
X-Ray Diffraction
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Summary: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 θ/λ) = 1.2 Å−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: C6H12N2O4.2H2O, Mr = 212.2, orthorhombic, P212121, Z = 4, F(000) = 456 e, T = 110 K, a = 9.572 (3), b = 10.039 (3), c = 10.548 (2) Å, V = 1013.6 (4) Å3, Dx = 1.3 g cm−3, µ = 1.2 cm−1 for λMo = 0.7107 Å.
ISSN:0108-7681
1600-5740
DOI:10.1107/S0108768199014251