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Please use this identifier to cite or link to this item: http://hdl.handle.net/10651/9653

Title: The structure of two pyrazole esters related to Rimonabant
Author(s): Alkorta Osoro, Ibón
Goya Laza, Pilar
Pérez Fernández, Ruth
Alvarado Narváez, Mario
Elguero Bertolini, José
García-Granda, Santiago
Menéndez Taboada, Laura
Keywords: Rimonabant; Pyrazole; X-Ray; Nmr; B3lyp; Giao
Issue date: 2009
Publisher version: http://dx.doi.org/10.1016/j.molstruc.2009.08.018
Citation: Journal of Molecular Structure, 937(1-3), P. 10-15 (2009); doi:10.1016/j.molstruc.2009.08.018
Format extent: p. 10-15
Abstract: 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
Local identifier: 20090117
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