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X-Ray Crystallographic Studies On Systemic Fungicide (N-(2,6 Dimethyl Phenyl)-N-(2-Keto-1-Methyl Butyl) 3-Droxypropanamide)

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 (N-(2,6 dimethyl phenyl)-N-(2-keto-1-methyl butyl) 3- hydroxypropanamide). The composition of these crystals are confirmed by comparing the infra-red spectra of the two components. The unit cell parameters were determined by directly automatic computerised 4-circled Enraf Nonious CAD-4 Diffractometer in the ω-2θ scan mode using graphite filtered Mok α radiation.These data showed a=7.865(1)Å, b=13.122(2)Å, c=15.130(1)Å α=90(1)o, β=101.75(2)o, γ=90(1)o. The space group was determined to be P21/c. The density of the crystal was measured by floatation method in the mixture of benzene and carbontetrachloride at room temp.Its calculated density is 1.1919g/cm3 and measured density is 1.192g/cm3.All the lengths in the Benzene ring vary from 1.3705(2)Å to 1.4176(1)Å, show a good greement with their standard value of 1.395Å. The deviations of the inner bond angles in the Benzene ring from 1200 are slightly greater than 2σ(=0.7º).The geometry around N(1), C(13) and C(10) appears to be normal as all the lengths are close to single bond normal values and the angles are according to the configuration. The C-N distances are similar to that observed in structures having triagonal hybridization.