The Crystal Structures of Some 1-Aryl-5-methyl-1,2,3-triazole Derivatives

Abstract

The two 1-aryl-5-methyl-1,2,3-triazole derivatives were prepared by the 1-aryl-5-methyl-1,2,3-triazol-4-carboxylic acids 3. The yielded products 4a–b were confirmed by NMR, MS, IR spectra. We investigated the crystalline structure of compounds 4a and 4b. Compound 4a, C₉H₈BrN₃, Mr = 238.09, crystallizes in the monoclinic space group P2(1)/n with unit cell parameters a = 11.660(2), b = 7.668(2), c = 11.818(2) Å, α = 90.00, β = 116.01(3), γ = 90.00º. V = 949.6(3) Å³, Z = 4, Dx = 1.665 Mg m⁻³. The final R was 0.0477. Compound 4b, C₁₃H₁₁N₃, Mr = 209.25, crystallized in the orthorhombic space group Pbca with unit cell parameters a = 10.373(2) Å, b = 11.691(2) Å, c = 17.579(4) Å, α = 90.00º, β = 90.00º, γ = 90.00º, V = 2131.8(7) Å³, Z = 8, D _m = 1.304 Mg m⁻³. The final R was 0.0565.

Index Abstract

The two 1-aryl-5-methyl-1,2,3-triazole derivatives were prepared by the 1-aryl-5-methyl-1,2,3-triazol-4-carboxylic acids 3. The yielded products 4a–b were confirmed by NMR, MS, IR spectra. We investigated the crystalline structure of compounds 4a and 4b. Compound 4a, C9H8BrN3, Mr = 238.09, crystallizes in the monoclinic space group P2(1)/n with unit cell parameters a = 11.660(2), b = 7.668(2), c = 11.818(2)  Å, α = 90.00, β = 116.01(3), γ =90.00º. V = 949.6(3) Å³, Z = 4, Dx = 1.665 Mg m⁻³. The final R was 0.0477. Compound 4b, C13H11N3, Mr = 209.25, crystallized in the orthorhombic space group Pbca with unit cell parameters a = 10.373(2) Å, b = 11.691(2) Å, c = 17.579(4) Å, α = 90.00º, β = 90.00º, γ = 90.00º, V = 2131.8(7) ų, Z = 8, D _m = 1.304 Mg m⁻³. The final R was 0.0565.