Dolzhenko Anton V, Tan Geok Kheng, Dolzhenko Anna V, Koh Lip Lin, Pastorin Giorgia
Acta Crystallogr Sect E Struct Rep Online. 2010 Jun 26;66(Pt 7):o1835-6. doi: 10.1107/S1600536810024591.
In the title compound, C(14)H(10)F(3)N(7)·2CH(4)O, the heterocyclic ring system is essentially planar (r.m.s. deviation = 0.009 Å) and makes a dihedral angle of 6.91 (8)° with the attached benzene ring. In the crystal, the main mol-ecules form centrosymmetric R(2) (2)(8) dimers via pairs of N-H⋯N hydrogen bonds between the amino groups and pyrimidine N atoms. One of the independent methanol mol-ecules and its inversion equivalent are linked to the dimers via O-H⋯N and N-H⋯O hydrogen bonds, forming R(4) (4)(16) graph-set motifs. The dimers along with the hydrogen-bonded methanol mol-ecules are stacked along the a axis, with π-π inter-actions between the pyrazole and triazole rings [centroid-centroid distance = 3.4953 (10) Å].
在标题化合物C₁₄H₁₀F₃N₇·2CH₄O中，杂环体系基本呈平面状（均方根偏差 = 0.009 Å），与相连的苯环形成6.91 (8)°的二面角。在晶体中，主要分子通过氨基与嘧啶N原子之间的N - H⋯N氢键对形成中心对称的R₂²(8)二聚体。一个独立的甲醇分子及其反演等效体通过O - H⋯N和N - H⋯O氢键与二聚体相连，形成R₄⁴(16)图形集 motif。二聚体与氢键连接的甲醇分子沿a轴堆积，吡唑环和三唑环之间存在π - π相互作用[质心 - 质心距离 = 3.4953 (10) Å]。
