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A novel 1,4,5-trisubstituted 1,2,3-triazole(C18H21N3O3) was synthesized by a one-pot three component reaction of 1-azidocyclohexane, 1-copper(I) phenylethyne and ethoxalyl chloride at room temperature. The molecular structure was determined by single-crystal X-ray analysis. The compound crystallizes in the monoclinic system, space group P21/n with a = 12.8167(9), b = 8.0966(6), c = 16.7079(9) , β = 98.716(2)o, Z = 4 and V = 1713.8(2). In the crystal, the molecules are related by inversion and paired into dimers via C–H···O and C–O···C interactions involving(oxo) acetate groups. Furthermore, X-ray analysis results are compared with the optimized structure computed by using B3 LYP method with 6-311 G basis set. The calculated results showed that optimized geometry can well reproduce the crystal structure parameters. The bioassay results indicate that the compound has good antibacterial and antifungal activities.
A novel 1,4,5-trisubstituted 1,2,3-triazole (C18H21N3O3) was synthesized by a one-pot three component reaction of 1-azidocyclohexane, 1-copper (I) phenylethyne and ethoxalyl chloride at room temperature. The structure was determined by single-crystal X-ray analysis. The compound crystallizes in the monoclinic system with space group P21 / n with a = 12.8167 (9), b = 8.0966 (6), c = (2) o, Z = 4 and V = 1713.8 (2). In the crystal, the molecules are related by inversion and paired into dimers via C-H ··· O and C-O · C interactions involving (oxo ) acetate groups. Furthermore, X-ray analysis results are compared with the optimized structure computed by using B3 LYP method with 6-311 G basis set. The calculated results showed that optimized geometry can well reproduce the crystal structure parameters. The bioassay results indicate that the compound has good antibacterial and antifungal activities.