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Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/35001
Title: 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
crystal modelling
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
URI: http://hdl.handle.net/10261/35001
ISSN: 0040-4020
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