| dc.contributor.author | Alkorta Osoro, Ibón | |
| dc.contributor.author | Goya Laza, Pilar | |
| dc.contributor.author | Pérez Fernández, Ruth | |
| dc.contributor.author | Alvarado Narváez, Mario | |
| dc.contributor.author | Elguero Bertolini, José | |
| dc.contributor.author | García-Granda, Santiago | |
| dc.contributor.author | Menéndez Taboada, Laura | |
| dc.date.accessioned | 2013-01-30T10:14:41Z | |
| dc.date.available | 2013-01-30T10:14:41Z | |
| dc.date.issued | 2009 | |
| dc.identifier.citation | Journal of Molecular Structure, 937(1-3), P. 10-15 (2009); doi:10.1016/j.molstruc.2009.08.018 | spa |
| dc.identifier.issn | 0022-2860 | |
| dc.identifier.uri | http://hdl.handle.net/10651/9653 | |
| dc.description.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. | spa |
| dc.format.extent | p. 10-15 | spa |
| dc.language.iso | eng | |
| dc.relation.ispartof | Journal of Molecular Structure | spa |
| dc.rights | (c) Journal of Molecular Structure | |
| dc.source | SCOPUS | spa |
| dc.source.uri | http://www.scopus.com/inward/record.url?eid=2-s2.0-70350005206&partnerID=40 | |
| dc.subject | Rimonabant; Pyrazole; X-Ray; Nmr; B3lyp; Giao | spa |
| dc.title | The structure of two pyrazole esters related to Rimonabant | eng |
| dc.type | journal article | |
| dc.identifier.local | 20090117 | spa |
| dc.identifier.doi | 10.1016/j.molstruc.2009.08.018 | |
| dc.relation.publisherversion | http://dx.doi.org/10.1016/j.molstruc.2009.08.018 | spa |
