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The structure of two pyrazole esters related to Rimonabant

Autor(es) y otros:
Alkorta Osoro, Ibón; Goya Laza, Pilar; Pérez Fernández, Ruth; Alvarado Narváez, Mario; Elguero Bertolini, José; García-Granda, SantiagoAutoridad Uniovi; Menéndez Taboada, LauraAutoridad Uniovi
Palabra(s) clave:

Rimonabant; Pyrazole; X-Ray; Nmr; B3lyp; Giao

Fecha de publicación:
2009
Versión del editor:
http://dx.doi.org/10.1016/j.molstruc.2009.08.018
Citación:
Journal of Molecular Structure, 937(1-3), P. 10-15 (2009); doi:10.1016/j.molstruc.2009.08.018
Descripción física:
p. 10-15
Resumen:

Two 1,5-diarylpyrazoles related to the antiobesity agent Rimonabant have been synthesized and their structure determined by X-ray crystallography. Compound 2, 1-(2,4-dichlorophenyl)-5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carboxylate, forms strange crystals but its only peculiarity involves Cl⋯Cl and Cl⋯π interactions, that were modeled theoretically at the M05-2x/6-31+G(d,p) level. 13C NMR results were rationalized through GIAO calculations at the B3LYP/6-311+G(d,p) computational level.

Two 1,5-diarylpyrazoles related to the antiobesity agent Rimonabant have been synthesized and their structure determined by X-ray crystallography. Compound 2, 1-(2,4-dichlorophenyl)-5-(4-chlorophenyl)-4-methyl-1H-pyrazole-3-carboxylate, forms strange crystals but its only peculiarity involves Cl⋯Cl and Cl⋯π interactions, that were modeled theoretically at the M05-2x/6-31+G(d,p) level. 13C NMR results were rationalized through GIAO calculations at the B3LYP/6-311+G(d,p) computational level.

URI:
http://hdl.handle.net/10651/9653
ISSN:
0022-2860
Identificador local:

20090117

DOI:
10.1016/j.molstruc.2009.08.018
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