The synthesis, crystal structure and conformation analysis of triclopyr ethyl ester

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, P2(1)/c space group with unit-cell parameters: a = 4.9615(2) angstrom, b = 30.9297(14) angstrom, c = 15.9155(10) angstrom, beta = 91.466(4)degrees 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 ClMIDLINE HORIZONTAL ELLIPSISCl 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.