The structure of Rimonabant in the solid state and in solution: an experimental and theoretical study.
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.
Alkorta
Ibon
I
Instituto de Química Médica, CSIC, Juan de la Cierva, 3, E-28006 Madrid, Spain.
Alvarado
Mario
M
Elguero
José
J
García-Granda
Santiago
S
Goya
Pilar
P
Jimeno
María Luisa
ML
Menéndez-Taboada
Laura
L
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
D010880:Piperidines; D011720:Pyrazoles; D012996:Solutions; D000077285:Rimonabant