Title of article
The structure of the agrochemical fungicidal 4-chloro-3-(3,5-dichlorophenyl)-1H-pyrazole (RPA 406194) and related compounds
Author/Authors
Jean-Pierre Vors، نويسنده , , Vincent Gerbaud، نويسنده , , Nadine Gabas، نويسنده , , Jean Paul Canselier، نويسنده , , Nadine Jagerovic، نويسنده , , Mar??a Luisa Jimeno، نويسنده , , José Elguero، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2003
Pages
6
From page
555
To page
560
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.
Keywords
Pyrazole , Tautomerism , crystal modelling , NMR , Fungicide
Journal title
Tetrahedron
Serial Year
2003
Journal title
Tetrahedron
Record number
1087462
Link To Document