X-ray structure analysis of 1-(4-chlorophenoxy) 3, 3-dimethyl-1-H (1,2,4 triazole-1-Y-1)-2 –butanone

In order to design more Effective synthetic fungicides, it is necessary to analyze the three dimensional structure of these compounds and if possible the receptor molecule. The structures of these compounds can be obtained by Xray diffraction method in crystalline form and they will invariably be similar to their structures in solution. Crystal and molecular structure of 1-(4-chlorophenoxy) 3, 3-dimethyl-1-H (1,2,4 triazole-1-Y-1) -2 –butanone is given in fig 2.1. The composition of these crystals are confirmed by comparing the infra-red spectra of the two components. The unit cell parameters a = 8.16(10) Å b = 16.81(3)Å c=22.05(2)Å. The space group is determined to be P2_1/n. The measured density is 1.291μg/cm³ and calculated density is 1.295μg/cm³.