The structure of two pyrazole esters related to Rimonabant
Journal of Molecular Structure, ISSN: 0022-2860, Vol: 937, Issue: 1, Page: 10-15
2009
- 2Citations
- 5Captures
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Article Description
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-1 H -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. 13 C NMR results were rationalized through GIAO calculations at the B3LYP/6-311+G(d,p) computational level.
Bibliographic Details
http://www.sciencedirect.com/science/article/pii/S0022286009005055; http://dx.doi.org/10.1016/j.molstruc.2009.08.018; http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=70350005206&origin=inward; https://linkinghub.elsevier.com/retrieve/pii/S0022286009005055; https://dx.doi.org/10.1016/j.molstruc.2009.08.018
Elsevier BV
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