title: Beta-alanine-oxalic acid (1:1) hemihydrate crystal: structure, 13C NMR and vibrational properties, protonation character.
abstract: The crystal structure of beta-alanine-oxalic acid (1:1) hemihydrate complex has been reinvestigated by X-ray diffraction method at 293 K. Formation of monoclinic crystal system belonging to C2/c space group and consisting of semi-oxalate chains, diprotonated beta-alanine dimers and water molecules bonded to both these units is confirmed. New results are obtained for distances in the carboxylic groups and hydrogen bonds. These structural observations are used for protonation degree monitoring on the carboxylic oxygen atoms. They are in accordance with our vibrational study. The 13C NMR spectra provide insights into the solid structure of this complex, character of its hydrogen bonds and the beta-alanine protonation.
authors.affiliation: Faculty of Chemistry, University of Wrocław, Joliot-Curie 14, 50-383 Wrocław, Poland.
authors.forename: D
authors.initials: D
authors.lastname: Godzisz
authors.forename: M
authors.initials: M
authors.lastname: Ilczyszyn
authors.forename: M M
authors.initials: MM
authors.lastname: Ilczyszyn
mesh_terms: D000409:Alanine / Q000737:chemistry; D002152:Calorimetry, Differential Scanning; D018360:Crystallography, X-Ray; D019281:Dimerization; D006860:Hydrogen Bonding; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008958:Models, Molecular; D019815:Oxalic Acid / Q000032:analysis* / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry; D011485:Protein Binding; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013696:Temperature; D015091:beta-Alanine / Q000032:analysis* / Q000737:chemistry*
chemical_list: D015091:beta-Alanine; D019815:Oxalic Acid; D000409:Alanine; D010100:Oxygen