Comparative X-ray Structure Analysis of Systemic Fungicides Â- 4(-chlorophenoxy)- a-(1,1dimethylethyl))1H-1,2,4-triazole-1- Ethanol and 1-(4-chlorophenoxy) 3,3-dimethyl-1- H(1,2,4-triazole- 1-y-1)2-butanone

The unit cell parameters of â-4( Chlorophenoxy)-á- (1,1dimethylethyl)1H-1,2,4-triazole-1-ethanol are a = 8. 130(2) Å b = 16. 790(2) Å c=21. 990Å. á=90Ú b=92.52(1) Ú ã=90Ú .The space group is determined to be P21/n. The measured density is 1. 3215g/cm3 and calculated density is 1. 3102g/cm3. The average bond distances of C-H and N-H types are 0. 96(2)Å and 0. 90(1)Å respectively. The Unit cell parameter of 1-(4-Chlorophenoxy) 3,3-dimethyl-1- H(1,2,4- triazole-1-Y-1)2-butanone are a=8.16(10) Å, b=16.81(3) Å c=22 05(2) Å ,á=90Ú b=92. 37 (1) Ú ã=90Ú and Z=8 and space group is determined P21/n. The measured density is 1. 291ìg/cm3 and calculated density is 1. 295ìg/cm3. We can see that although there are different chemical groups attached with both the compounds(.Ehanol group is attached with one systemic fungicides while butanone with another.) but their cell parameters and average bond distances and angles are nearly equal.. Thus we determine the three-dimensional structure, molecular dimensions, molecular geometry, electronic structure and the conformation of fungicides and analyze their crystal structures also. Then correlate the chemical activity by substituting the chemically active groups at the crucial sites of the model fungicide to enhance chemical affinity and introduce conformational changes in the fungicides to make than more effective, active and to some extent cheaper.