title: Characterization of molecular associations involving L-ornithine and α-ketoglutaric acid: crystal structure of L-ornithinium α-ketoglutarate.
abstract: The crystal structure of L-ornithinium α-ketoglutarate (C5H13N2O2, C5H5O5) has been solved by direct methods using single crystal X-ray diffraction data. It crystallizes in the monoclinic system, space group P21, unit cell parameters a=15.4326(3), b=5.2015(1), c=16.2067(3) Å and β=91.986(1)°, containing two independent pairs of molecular ions in the asymmetric unit. An extensive hydrogen-bond network and electrostatic charges due to proton transfer provide an important part of the cohesive energy of the crystal. The conformational versatility of L-ornithine and α-ketoglutaric acid is illustrated by the present results and crystal structures available from the Cambridge Structural Database.
authors.affiliation: Recherche et innovation en chimie médicinale (RICM, ISP-UMR 1282), faculté de pharmacie, université François-Rabelais, 31, avenue Monge, 37200 Tours, France.
authors.forename: H
authors.initials: H
authors.lastname: Allouchi
authors.affiliation: Laboratoire de chimie physique, faculté de pharmacie, université Paris-Descartes, 4, avenue de l'observatoire, case 23, 75006 Paris, France.
authors.forename: R
authors.initials: R
authors.lastname: Céolin
authors.affiliation: Biocodex, centre de recherche, ZAC de Mercière, chemin d'Armancourt, 60200 Compiègne, France.
authors.forename: L
authors.initials: L
authors.lastname: Berthon
authors.affiliation: Biocodex, centre de recherche, ZAC de Mercière, chemin d'Armancourt, 60200 Compiègne, France.
authors.forename: F
authors.initials: F
authors.lastname: Tombret
authors.affiliation: Laboratoire de chimie physique, faculté de pharmacie, université Paris-Descartes, 4, avenue de l'observatoire, case 23, 75006 Paris, France. Electronic address: ivo.rietveld@parisdescartes.fr.
authors.forename: I B
authors.initials: IB
authors.lastname: Rietveld
mesh_terms: D003460:Crystallization; D018360:Crystallography, X-Ray; D006860:Hydrogen Bonding; D007477:Ions; D007656:Ketoglutaric Acids / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009952:Ornithine / Q000737:chemistry*; D011522:Protons; D055672:Static Electricity; D014961:X-Ray Diffraction
chemical_list: D007477:Ions; D007656:Ketoglutaric Acids; D011522:Protons; D009952:Ornithine
keywords: Conformation de la l-ornithine; Conformation de l’acide α-cétoglutarique; Crystal structure; Structure cristalline; Zwitterion; l-ornithine conformation; l-ornithinium α-ketoglutarate; α-cétoglutarate de l-ornithinium; α-ketoglutaric acid conformation