Synthesis and Crystal Structure of α-（1,2,4-Triazol-1H-yl）-ρ-chloro Acetophenone, [ClC6H4COCH2（C2H2N3）]

1 INTRODUCTION Triazole nuclei appear frequently in the struc- tures of various natural products and biologically active compounds, notably thiamine (vitamin B), penicillins, antibiotics such as micrococcin1], and many metabolic products of fungi and primitive marine animals, including 2-(aminoalky)triazole-4- carboxylic acids2]. Numerous triazole derivatives exhibit pharmacological activity3], e.g., 4-amino-N- (triazole-2-yl)benzenesulfonamide is a commercial drug. We report herein …

Synthesis and Crystal Structure of α-(-(1,2,4-Triazol-1H-yl)-ρ-chloro Acetophenone, [ClC6H4COCH2(C2H2N3)]

The title compound ClC6H4COCH2(C2H2N3)] has been prepared and characterized by elemental analysis, IR spectrum and X-ray studies. It crystallizes in the monoclinic system, space group P21/c with Mr = 221.64 (C10H8ClN3O), a = 13.420(3), b = 9.720(2), c = 7.900(2) ? b = 92.00(3)? V = 1029.9(4) 3, Z = 4, Dc = 1.429 g/cm3, F(000) = 456, m = 0.345 mm-1, R = 0.0435 and wR=0.0894. The total reflections were 1949 and the independent ones were 1805 (Rint=0.0340), of which 800 were observed with I > 2s(I). The crystal structure consists of a-(1,2,4-triazol-1H- yl)-r-chloro-acetophenone. The existence of p conjugated systems in the molecule affects partly the bond lengths. The triazole and phenyl rings form the dihedral angle of 77.34. The molecules of the title compound connect to each other through extensive hydrogen bonds to form a two-dimensional structure. Elemental analysis and IR spectra are in good agreement with the structure data.