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The structure of two pyrazole esters related to Rimonabant

dc.contributor.authorAlkorta Osoro, Ibón
dc.contributor.authorGoya Laza, Pilar
dc.contributor.authorPérez Fernández, Ruth
dc.contributor.authorAlvarado Narváez, Mario
dc.contributor.authorElguero Bertolini, José
dc.contributor.authorGarcía-Granda, Santiago 
dc.contributor.authorMenéndez Taboada, Laura 
dc.date.accessioned2013-01-30T10:14:41Z
dc.date.available2013-01-30T10:14:41Z
dc.date.issued2009
dc.identifier.citationJournal of Molecular Structure, 937(1-3), P. 10-15 (2009); doi:10.1016/j.molstruc.2009.08.018spa
dc.identifier.issn0022-2860
dc.identifier.urihttp://hdl.handle.net/10651/9653
dc.description.abstractTwo 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.extentp. 10-15spa
dc.language.isoeng
dc.relation.ispartofJournal of Molecular Structurespa
dc.rights(c) Journal of Molecular Structure
dc.sourceSCOPUSspa
dc.source.urihttp://www.scopus.com/inward/record.url?eid=2-s2.0-70350005206&partnerID=40
dc.subjectRimonabant; Pyrazole; X-Ray; Nmr; B3lyp; Giaospa
dc.titleThe structure of two pyrazole esters related to Rimonabanteng
dc.typejournal article
dc.identifier.local20090117spa
dc.identifier.doi10.1016/j.molstruc.2009.08.018
dc.relation.publisherversionhttp://dx.doi.org/10.1016/j.molstruc.2009.08.018spa


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