Synthesis and Crystal Structure of 3-Phenyl-6-(4-methylphenyl)-1,2,4-triazolo[4,3-b]-1,2,4-triazine

• 作 者: 李明 翟丽娜 文丽荣 王啸 杜锋
• 机 构: College of Chemistry and Molecular Engineering Qingdao University of Science and Technology,College
• 出 处: 结构化学
• 发表日期: 2007年01期
• 关键词: Phenyl heterocyclic benzaldehyde metallic intermolecular fused diffractometer in

The crystal structure of the title compound 3-phenyl-6-(4-methylphenyl)-1,2,4-triazolo[4,3-b]-1,2,4-triazine (C17H13N5, Mr = 287.32) was synthesized and determined by single-crystal X-ray diffraction. It belongs to monoclinic, space group P21/c, with a = 11.4038(18), b = 11.7675(18), c = 11.0904(18) , β = 108.439(7)o, V = 1411.9(4) 3, Z = 2, Dc = 1.352 g/cm3, μ = 0.085 mm-1, F(000) = 600, R = 0.0445 and wR = 0.1041 for 2888 unique reflections with 1501 observed ones (I >2σ(I)). In the crystal structure, the triazine moiety is almost coplanar with the triazole ring, and the largest deviation for atom C(4) is –0.026 . The intermolecular hydrogen bond in the crystal lattice plays an important role in stabilizing the structure.

The crystal structure of the title compound was synthesized from the title compound 3-phenyl-6- (4-methylphenyl) -1,2,4-triazolo [4,3-b] -1,2,4-triazine (C17H13N5, Mr = 287.32) and belongs to monoclinic space group P21 / c with a = 11.4038 (18), b = 11.7675 (18), c = 11.0904 (18), β = 108.439 (7) F (000) = 600, R = 0.0445 and wR = 0.1041 for 2888 unique reflections with 1501 observed ones (V = 1411.9 (4) 3, Z = 2, Dc = 1.352 g / cm3, μ = 0.085 mm- (I> 2σ (I)). In the crystal structure, the triazine moiety is almost coplanar with the triazole ring, and the largest deviation for atom C (4) is -0.026. The intermolecular hydrogen bond in the crystal lattice plays an important role in stabilizing the structure.