Comparative X-Ray Crystallographic Studies Of Two Systemic Fungicides Tricyclazole And Triadimefon

Abstract

The activity of fungicides is intimately related to its chemical structure. Knowledge about the chemical structure of a chemical is useful for the synthesis of new compounds with more specific actions and fewer adverse reactions, to increase/decrease the duration of action of the original drug or to get a more potent compound, to restrict the action to a specific system of the body and to reduce the adverse reactions, toxicity and other disadvantages associated. We can understand the basic chemical groups responsible for drug action¹.

Recently it has been observed that some of the fungicides are loosing their effects. if their structures are known ,So analogous compounds can be designed as substitute. 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. The composition of crystal Tricyclazole is confirmed by comparing   the infra-red spectra of two   components. The unit cell parameters are a=14.896(5) Å, b=7.410(5)Å, c=7.556(5) Å, a=90(5)^o, b=90.000(5)^o, g=90.000(5)^o.The  Crystal system is Orthorhombic and space group is Pca21.The Unit cell parameter of Triadimefon are a=8.16(10) Å, b=16.81(3) Å c=22 05(2) Å  ,α=90^Ëš   b=92. 37 (1) ^Ëš   γ=90^Ëš   and Z=8 and space group is determined P2₁/n. The measured density is 1. 291μg/cm³ and calculated density is 1. 295μg/cm³. 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.