title: An experimental and theoretical structural study of 5-amino-3-methylisoxazolo-4-carboxylic acid p-chlorophenylamide.
abstract: Experimental and theoretical structural studies of 5-amino-3-methylisoxazolo-4-carboxylic acid p-chlorophenylamide were performed. This compound belongs to a new class of isoxazole derivatives exhibiting promising immunological activity. The crystallographic structure was measured and compared with theoretical calculations for the investigated compound. The theoretical analyses were performed using Kohn-Sham density functional theory (DFT) with the B3LYP hybrid exchange-correlation energy functional and 6-311+G(d,p) basis set. The solvent effect was included using the SCRF/PCM method with water (epsilon=78) as a solvent. Topological analysis was performed in terms of Bader's theory of atoms in molecules, yielding molecular parameters for quantum molecular similarity investigations. Figure The SCRF/PCM map of electrostatic potential around the molecule: light grey isosurface at +0.5 a.u., dark grey at -0.05 a.u.
authors.affiliation: Faculty of Chemistry, University of Wrocław, 14 F. Joliot-Curie, 50-383, Wrocław, Poland. anetka@wchuwr.chem.uni.wroc.pl
authors.forename: Aneta
authors.initials: A
authors.lastname: Jezierska
authors.forename: Jarosław
authors.initials: J
authors.lastname: Panek
authors.forename: Stanisław
authors.initials: S
authors.lastname: Ryng
authors.forename: Tadeusz
authors.initials: T
authors.lastname: Głowiak
authors.forename: Aleksander
authors.initials: A
authors.lastname: Koll
mesh_terms: D003198:Computer Simulation; D003460:Crystallization; D007555:Isoxazoles / Q000737:chemistry*; D008958:Models, Molecular; D008962:Models, Theoretical; D015394:Molecular Structure; D044367:Phase Transition; D055672:Static Electricity; D013816:Thermodynamics
chemical_list: C510057:5-amino-3-methylisoxazolo-4-carboxylic acid p-chlorophenylamide; D007555:Isoxazoles