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The structure of the agrochemical fungicidal 4-Chloro-3-(3,5-dichloropheny)-1H-pyrazole, RPA 406194 and related compounds

Vors, Jean Pierre and Gerbaud, Vincent and Gabas, Nadine and Canselier, Jean-Paul and Jagerovic, Nadine and Jimeno, Maria Luisa and Elguero, José The structure of the agrochemical fungicidal 4-Chloro-3-(3,5-dichloropheny)-1H-pyrazole, RPA 406194 and related compounds. (2003) Tetrahedron, vol. 5 (n°4). pp. 555-560. ISSN 0040-4020

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Official URL: http://dx.doi.org/10.1016/S0040-4020(02)01487-4

Abstract

The difficulties to obtain convenient monocrystals of the important fungicide RPA 406194 have been overcome by a combination of solid state 13C NMR, X-ray powder diffraction and molecular modeling. The compound, a 3-aryl tautomer, crystallizes forming infinite chains of molecules bonded by N–H· · ·N hydrogen bonds, leading to needle-shaped crystals. The tautomerism (equilibrium constant and energy barrier) of this compound in solution has been studied.

Item Type:Article
Additional Information:http://www.sciencedirect.com/science/journal/00404020
Audience (journal):International peer-reviewed journal
Uncontrolled Keywords:
Institution:Other partners > Consejo Superior de Investigaciones Científicas - CSIC (SPAIN)
Université de Toulouse > Institut National Polytechnique de Toulouse - INPT
Other partners > Bayer CropScience (FRANCE)
Université de Toulouse > Université Paul Sabatier-Toulouse III - UPS
French research institutions > Centre National de la Recherche Scientifique - CNRS
Laboratory name:
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Deposited By: Vincent GERBAUD

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