Theoretical Calculations of the Proton Affinities of n-Alkyl Systems

Acta Cryst. E61, o1528-o1529, 2005.

(E,E)--(Methoxyimino)-2-[({1-[3-(trifluoromethyl)phenyl]ethylidene}amino)oxymethyl]benzeneacetic acid

K. Banerjee,^a A. P. Ligon,^a M. Schürmann,^b H. Preut^b and M. Spiteller^a

^aInstitut für Umweltforschung, Universität Dortmund, Otto-Hahn-Straße 6, 44221 Dortmund, Germany
^bFachbereich Chemie, Universität Dortmund, Otto-Hahn-Straße 6, 44221 Dortmund, Germany

Received 13 April 2005

Accepted 22 April 2005

Abstract:

The crystal structure of the title compound, C₁₉ H₁₇F₃ N₂O₄, a metabolite of the fungicide trifloxystrobin (TFS), contains one molecule in the asymmetric unit. The CF₃ group is disordered over two positions. The important characteristics of the molecule are the two C=N bonds in an E,E configuration, one in the [beta] -methoxy system and the other in the oxymethyl side chain between the two aromatic rings. The molecules are linked via an O-HN hydrogen bond and an infinite spiral is formed along the b-axis direction.