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X-Ray Crystallographic Studies On Systemic Fungicide β-4 (-Iodophenoxy)-α-(1,1dimethylethyl)1H-1,2,4-Triazole-1-Ethanol

Jyotsna Sengar

In recent part it has been observed that some of these fungicides are loosing their effects and becoming resistant to them. Analogous compounds can be designed as substitute, if their structures are known. A rational approach to test these fungicides is to know the three dimensional structure of these compounds and macromolecular receptor sites as well as their molecular complex The structures of these compounds can be obtained by X-ray diffraction method in crystalline form and they will invariably be similar to their structure in solutions. Crystal and molecular Structure of systemic fungicide(β-4(-Iodophenoxy)α-(1,1dimethylethyl)1H-1,2,4- triazole-1-ethanol) The unit cell parameters were determined by directly on CAD-4 Enraf Nonius 4-circle Automatic Diffract meter in ω-2θ scan mode using Ni-filtered CuKα λ(1.5418Å) radiations.The unit cell parameters are a=8.136(2)Å, b=16.762(1)Å, c=21.979(1)Å, α=90(1)o, β=92.54(2)o, ϒ=90(2)o. The space group was determined to be P21/n . The average bond distances of C-H and N-H types are 0.96Å and 0.89Å respectively . The bond lengths and angles in the benzenerings show regular features in both the molecules. The C(19)-I(2) and C(4)-I(1)distances are 1.784(1)Å and 1.717(1)Å comparable to other Structures . These distances are short and this shortening may be due to delocalization of electrons from the benzene rings. The whole molecules appeared to be twisted and folded and reason may be due to stacking constraints. The bond distances around C(7) and C(22) are as usual shorter than single bond values. They may also appears to bear a partial double bond character. The C(7)-O(1) and C(22)-O(3) distances are 1.4057Å and1.3994Å, respectively. These distances do not change significantly in similar structures.