Syntheses and Crystal Structures of Pyrazoline Derivants  

作　　者：史海斌 纪顺俊 张勇 

机构地区：[1]Key Laboratory of Organic Synthesis of Jiangsu Province, College of Chemistry and Chemical Engineering, Suzhou University, Suzhou 215006, China

出　　处：《Chinese Journal of Structural Chemistry》2005年第5期586-590,493,共6页结构化学（英文）

基　　金：The project was supported by the National Natural Science Foundation of China (20172039, 20472062) and Natural Science Foundation of Jiangsu Province (No. BK2004038)

摘　　要：Two pyrazoline derivants 1-(2-benzothiazole)-3-phenyl-5-(3-thiophene)-2- pyrazoline (BPTP) and 1-(2-benzothiazole)-3-(2-thiophene)-5-phenyl-2-pyrazoline (BTPP) have been synthe- sized and their crystal structures were determined by X-ray single-crystal diffraction. Crystal of BPTP belongs to triclinic, space group P1 with a = 9.4430(11), b = 9.9384(13), c = 9.9394(13) ?, α = 83.107(10), β = 79.947(10), γ = 70.221(7)o, V = 862.42(19) ?3, Z = 2, Dc = 1.392 g/cm3, μ(MoKα) = 0.316 mm-1, F(000) = 376, λ = 0.71070 ?, (?ρ)max = 0.348, (?ρ)min = –0.481 e/?3, the final R = 0.0407 and wR = 0.1055 for 2844 observed reflections with I > 2σ(I). Crystal of BTPP is of monoclinic, space group P21/c with a = 11.6158(17), b = 11.2796(18), c = 13.082(2) ?, α = 90, β = 91.087(4), γ = 90o, V = 1713.7(5) ?3, Z = 4, Dc = 1.401 g/cm3, μ(MoKα) = 0.318 mm-1, Mr = 361.07, F(000) = 752, λ = 0.71070 ?, (?ρ)max = 0.322, (?ρ)min = –0.330 e/?3, the final R = 0.0563 and wR = 0.1058 for 3434 observed reflections with I > 2σ(I).Two pyrazoline derivants 1-(2-benzothiazole)-3-phenyl-5-(3-thiophene)-2- pyrazoline (BPTP) and 1-(2-benzothiazole)-3-(2-thiophene)-5-phenyl-2-pyrazoline (BTPP) have been synthe- sized and their crystal structures were determined by X-ray single-crystal diffraction. Crystal of BPTP belongs to triclinic, space group P1 with a = 9.4430(11), b = 9.9384(13), c = 9.9394(13) ?, α = 83.107(10), β = 79.947(10), γ = 70.221(7)o, V = 862.42(19) ?3, Z = 2, Dc = 1.392 g/cm3, μ(MoKα) = 0.316 mm-1, F(000) = 376, λ = 0.71070 ?, (?ρ)max = 0.348, (?ρ)min = –0.481 e/?3, the final R = 0.0407 and wR = 0.1055 for 2844 observed reflections with I > 2σ(I). Crystal of BTPP is of monoclinic, space group P21/c with a = 11.6158(17), b = 11.2796(18), c = 13.082(2) ?, α = 90, β = 91.087(4), γ = 90o, V = 1713.7(5) ?3, Z = 4, Dc = 1.401 g/cm3, μ(MoKα) = 0.318 mm-1, Mr = 361.07, F(000) = 752, λ = 0.71070 ?, (?ρ)max = 0.322, (?ρ)min = –0.330 e/?3, the final R = 0.0563 and wR = 0.1058 for 3434 observed reflections with I > 2σ(I).

关 键 词：PYRAZOLINE 2-hydrazinobenzothiazole crystal structure 

分 类 号：O621.13[理学—有机化学]