Insuasty Henry, Insuasty Braulio, Castro Edison, Cobo Justo, Glidewell Christopher
Departamento de Química, Universidad de Nariño, AA 1175 Pasto, Colombia.
Departamento de Química, Universidad de Valle, AA 25360 Cali, Colombia.
Acta Crystallogr C Struct Chem. 2014 Sep;70(Pt 9):908-11. doi: 10.1107/S2053229614018877. Epub 2014 Aug 27.
In the title compound, C(15)H(12)N(4)OS(2), the bond distances in the fused heterocyclic system show evidence for aromatic-type delocalization in the pyrazole ring with some bond fixation in the triazine ring. The thiophenyl substituent is slightly disordered over two sets of atomic sites having occupancies of 0.934 (4) and 0.066 (4). The non-H atoms in the entire molecule are nearly coplanar, with the planes of the furanyl substituent and the major orientation of the thiophenyl substituent making dihedral angles of 5.72 (17) and 1.8 (3)°, respectively, with that of the fused ring system. Molecules are linked into centrosymmetric R2(2)(10) dimers by C-H...O hydrogen bonds and these dimers are further linked into chains by a single π-π stacking interaction. Comparisons are made with some related 4,7-diaryl-2-(ethylsulfanyl)pyrazolo[1,5-a][1,3,5]triazines which contain variously substituted aryl groups in place of the furanyl and thiophenyl substituents in the title compound.
在标题化合物C(15)H(12)N(4)OS(2)中，稠合杂环体系中的键长表明吡唑环存在芳香型离域，三嗪环存在一定程度的键固定。噻吩基取代基在两组原子位置上略有无序，占有率分别为0.934(4)和0.066(4)。整个分子中的非氢原子几乎共面，呋喃基取代基平面和噻吩基取代基的主要取向与稠合环体系平面的二面角分别为5.72(17)°和1.8(3)°。分子通过C-H...O氢键连接成中心对称的R2(2)(10)二聚体，这些二聚体通过单一的π-π堆积相互作用进一步连接成链。与一些相关的4,7-二芳基-2-(乙硫基)吡唑并[1,5-a][1,3,5]三嗪进行了比较，这些三嗪中含有各种取代的芳基，取代了标题化合物中的呋喃基和噻吩基取代基。
