X-ray crystallographic studies of systemic fungicide hexaconazole

Author(s): Jyotsna Chauhan

Triazoles compounds contain a ring composed of two carbon atoms and three nitrogen atoms. A systemic fungicide, RH-124(4-n-butyl-1, 2, 4- triazole, BT), has been introduced as an experimental fungicide, possessing high selective activity against brown rust of wheat. However, substitution on nitrogen atom in position 1 in the triazoles producing an amazing variety of compounds such as triadimefon, triadimenol, and biloxazol, have been discovered, which are known inhibitors of fungal sterol biosynthesis. These compounds possess a trityl carbon that can act as a carbonium ion, an organic ion carrying a positive at a carbon location. 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 action[1]. Recently it has been observed that some of the fungicides are loosing their effects. So 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 formand they will invariably be similar to their structure in solutions. The composition of crystal (RS)-2-(2,4-dichlorophenyl)-1-(1H-1, 2,4- trizole-1-y1) hexane-2-ol or hexaconazole is confirmed by comparing the infra-red spectra of two components. The unit cell parameters are a=10. 9068(7) Å, b=10.9895(7) Å c=13.6124(8) Å, =90, =106.554(2), =90.000(5). The Crystal system isMonoclinic, and space group P21/c.

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