Published in
Michigan Publishing, Arkivoc, 8(2008), p. 74-84, 2008
DOI: 10.3998/ark.5550190.0009.808
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The molecular structure of 1,3-dimethyl-4-phenyl-1H-pyrazole-5-carboxylic acid
Journal article published in 2008 by
Cristina Fernández Fernández,
Nadine Jagerovic 
,
Ibon Alkorta,
Celia M. Maya,
Lourdes Infantes ,
José Elguero
,
Ibon Alkorta,
Celia M. Maya,
Lourdes Infantes ,
José Elguero
This paper is made freely available by the publisher.
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Abstract
The synthesis, NMR study and X-ray structure determination of the title compound are reported together with B3LYP/6-311++G** calculations. The chemical shifts have been compared with absolute shieldings calculated using the GIAO approximation. An analysis of the structures of pyrazole carboxylic acids found in the Cambridge Structural Data Base has been carried out.