title: Experimental charge density and electrostatic potential of glycyl-L-threonine dihydrate.
abstract: 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 A(-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, P2(1)2(1)2(1), Z = 4, F(000) = 456 e, T = 110 K, a = 9.572 (3), b = 10.039 (3), c = 10.548 (2) A, V = 1013.6 (4) A3, Dx = 1.3 g cm(-3), mu = 1.2 cm(-1) for lambdaMo = 0.7107 A.
authors.affiliation: Laboratoire de Cristallographie et Modélisation des Matériaux Minéraux et Biologiques, Université Henri Poincaré-Nancy 1, UPRES A CNRS 7036, Faculté des Sciences, Vandoeuvre les Nancy, France.
authors.forename: F
authors.initials: F
authors.lastname: Benabicha
authors.forename: V
authors.initials: V
authors.lastname: Pichon-Pesme
authors.forename: C
authors.initials: C
authors.lastname: Jelsch
authors.forename: C
authors.initials: C
authors.lastname: Lecomte
authors.forename: A
authors.initials: A
authors.lastname: Khmou
mesh_terms: D004151:Dipeptides / Q000737:chemistry*; D006860:Hydrogen Bonding; D011487:Protein Conformation; D055672:Static Electricity; D014961:X-Ray Diffraction
chemical_list: D004151:Dipeptides; C061951:glycyl-threonine