Tetrahedron

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

…, V Gerbaud, N Gabas, JP Canselier, N Jagerovic…

文献索引：Vors, Jean-Pierre; Gerbaud, Vincent; Gabas, Nadine; Canselier, Jean Paul; Jagerovic, Nadine; Jimeno, Maria Luisa; Elguero, Jose Tetrahedron, 2003 , vol. 59, # 4 p. 555 - 560

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被引用次数: 30

摘要

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 ...