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Closed Access item The structure of the agrochemical fungicidal 4-chloro-3- (3,5-dichlorophenyl)-1H-pyrazole (RPA 406194) and related compounds

Authors:Vors, Jean-Pierre
Gerbaud, Vincent
Gabas, Nadine
Canselier, Jean Paul
Jagerovic, Nadine
Jimeno, M. Luisa
Elguero, José
Keywords:pyrazole, fungicide, tautomerism, crystal modelling, NMR
Issue Date:2003
Citation:Tetrahedron 59(4) : 555- 560 (2003)
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.
Publisher version (URL):http://oatao.univ-toulouse.fr/98/1/Gerbaud_98.pdf
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