| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1406398 | Journal of Molecular Structure | 2009 | 6 Pages |
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 Clâ¯Cl and Clâ¯Ï 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.
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Authors
Ibon Alkorta, Pilar Goya, Ruth Pérez-Fernández, Mario Alvarado, José Elguero, Santiago GarcÃa-Granda, Laura Menéndez-Taboada,