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X-ray structure analysis of -(phenoxy)--(1,1dimethylethyl) 1H-1,2,4-triazole-1-ethanol

Jyotsna Sengar

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 X-ray diffraction method in crystalline form and they will invariably be similar to their structures in solution. Crystal and molecular structure of -(phenoxy)-(1,1dimethylethyl)1H-1,2,4-triazole-1-ethanol is given in figure 1.The composition of these crystals are confirmed by comparing the infra-red spectra of the two components. The unit cell parameters a = 8.136(2)Å b = 16.790(2)Å c=21.990Å. 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 NH types are 0. 96(2)Åand 0. 90(1)Å respectively.