title: The structure of Rimonabant in the solid state and in solution: an experimental and theoretical study.
abstract: The X-ray molecular structure of Rimonabant methanol solvate has been determined together with the (1)H, (13)C and (15)N NMR spectra in acetone solution. B3YP/6-311++G(d,p) calculations have been performed out to determine two minimum energy conformations, on these geometries GIAO calculations were carried out to obtain the corresponding absolute shieldings that were compared with the experimental chemical shifts.
authors.affiliation: Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain.
authors.forename: Ibon
authors.initials: I
authors.lastname: Alkorta
authors.forename: Mario
authors.initials: M
authors.lastname: Alvarado
authors.forename: José
authors.initials: J
authors.lastname: Elguero
authors.forename: Santiago
authors.initials: S
authors.lastname: García-Granda
authors.forename: Pilar
authors.initials: P
authors.lastname: Goya
authors.forename: María Luisa
authors.initials: ML
authors.lastname: Jimeno
authors.forename: Laura
authors.initials: L
authors.lastname: Menéndez-Taboada
mesh_terms: D018360:Crystallography, X-Ray; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D015394:Molecular Structure; D010880:Piperidines / Q000737:chemistry*; D011720:Pyrazoles / Q000737:chemistry*; D000077285:Rimonabant; D012996:Solutions
chemical_list: D010880:Piperidines; D011720:Pyrazoles; D012996:Solutions; D000077285:Rimonabant