The synthesis, crystal structure and conformation analysis of triclopyr ethyl ester
Published: 2 August 2022
Zeitschrift für Kristallographie - Crystalline Materials , Volume 237, pp 385-391; https://doi.org/10.1515/zkri-2022-0047
Abstract: Triclopyr ethyl ester (1) has been co-synthesized through one-pot solvothermal reaction and the crystal structure has been determined by single crystal X-ray structure analysis. The compound C18H16Cl6N2O6 crystallizes in the monoclinic crystal system, P21/c space group with unit-cell parameters: a = 4.9615(2) Å, b = 30.9297(14) Å, c = 15.9155(10) Å, β = 91.466(4)° and Z = 4. Each unit cell is composed of two discrete, similar but reversely arranged triclopyr ethyl ester organic molecules. In the 3D packing plot, 1 is further assembled into a network structure via rich Cl⋯Cl halogen bond interactions. In addition, the crystal structure, the flexible conformation of phenoxy methylene group of 1 has been carefully compared and discussed with those of triclopyr acid.
Keywords: co-synthesis / flexible conformation / halogen bond / triclopyr ethyl ester
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