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Pyrazolo[1,5‐ a ]pyrimidines. A combined multinuclear magnetic resonance ( 1 H, 13 C, 15 N, 19 F) and DFT approach to their structural assignment
Author(s) -
Sanz Dionisia,
Claramunt Rosa M.,
Saini Anil,
Kumar Vinod,
Aggarwal Ranjana,
Singh Shiv P.,
Alkorta Ibon,
Elguero José
Publication year - 2007
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1992
Subject(s) - chemistry , nuclear magnetic resonance spectroscopy , resonance (particle physics) , trifluoromethyl , spectroscopy , crystallography , condensation , stereochemistry , organic chemistry , atomic physics , physics , alkyl , quantum mechanics , thermodynamics
Abstract Multinuclear magnetic resonance spectroscopy together with GIAO‐DFT calculations allowed establishment of the structure of the products obtained by condensation of 3(5)‐amino‐4‐phenyl‐1 H ‐pyrazole and β‐dicarbonyl compounds bearing a trifluoromethyl group. They are 3‐phenyl‐5‐( R )‐7‐trifluoromethylpyrazolo[1,5‐ a ]pyrimidines. Copyright © 2007 John Wiley & Sons, Ltd.