3-(4-甲氧基苯基)-4-苯基-4H-1,2,4-三唑的结构
Structure of 3-(4-methoxyphenyl)-4-phenyl-4H-1,2,4-triazole.
作者信息
Rogers R D, Park M G, Kevill D N
机构信息
Department of Chemistry, Northern Illinois University, DeKalb 60115.
出版信息
Acta Crystallogr C. 1990 Nov 15;46 ( Pt 11):2218-21. doi: 10.1107/s0108270190002670.
C15H13N3O, Mr = 251.29, triclinic, P-1, a = 9.294, (1), b = 11.394 (4), c = 13.375 (2) A, a = 103.60 (2), beta = 96.82 (1), gamma = 107.47 (2) degrees, V = 1285 A3, Z = 4, Dx = 1.30 g cm-3, lambda(Mo K alpha) = 0.71073 A, mu = 0.92 cm-1, F(000) = 528, T = 295 K, final R = 0.045 for 2311 observed [Fo greater than or equal to 5 sigma(Fo)] reflections. There are two molecules in the asymmetric unit. The triazole rings are planar with the phenyl substituents twisted with respect to these planes. The two molecules in the asymmetric unit are different in the relative twists of the phenyl groups.
C₁₅H₁₃N₃O，Mr = 251.29，三斜晶系，P-1，a = 9.294(1) Å，b = 11.394(4) Å，c = 13.375(2) Å，α = 103.60(2)°，β = 96.82(1)°，γ = 107.47(2)°，V = 1285 ų，Z = 4，Dx = 1.30 g cm⁻³，λ(Mo Kα) = 0.71073 Å，μ = 0.92 cm⁻¹，F(000) = 528，T = 295 K，对2311个[Fo≥5σ(Fo)]观测反射的最终R = 0.045。不对称单元中有两个分子。三唑环是平面的，苯基取代基相对于这些平面扭转。不对称单元中的两个分子在苯基的相对扭转方面不同。
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