Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/35001
Título : The structure of the agrochemical fungicidal 4-chloro-3- (3,5-dichlorophenyl)-1H-pyrazole (RPA 406194) and related compounds
Autor : Vors, Jean-Pierre, Gerbaud, Vincent, Gabas, Nadine, Canselier, Jean Paul, Jagerovic, Nadine, Jimeno, M. Luisa, Elguero, José
Palabras clave : pyrazole
fungicide
tautomerism
crystal modelling
NMR
Fecha de publicación : 2003
Citación : Tetrahedron 59(4) : 555- 560 (2003)
Resumen: 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.
Versión del editor: http://oatao.univ-toulouse.fr/98/1/Gerbaud_98.pdf
URI : http://hdl.handle.net/10261/35001
ISSN: 0040-4020
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