Wang Shan-Heng, Xu Ying-Li, Xie Pei-Jin, Wang Wen-Long, Shan Shang
College of Chemical Engineering and Materials Science, Zhejiang University of Technology, People's Republic of China.
Acta Crystallogr Sect E Struct Rep Online. 2008 Jul 5;64(Pt 8):o1400. doi: 10.1107/S1600536808019867.
Crystals of the title compound, C(12)H(14)N(4)S, were obtained from a condensation reaction of 4-amino-3-ethyl-1H-1,2,4-triazole-5(4H)-thione and 2-methyl-benzaldehyde. In the mol-ecular structure, there is a short N=C double bond [1.255 (2) Å], and the benzene and triazole rings are located on opposite sites of this double bond. The two rings are approximately parallel to each other, the dihedral angle being 1.75 (11)°. A partially overlapped arrangement is observed between the nearly parallel triazole and benzene rings of adjacent mol-ecules; the perpendicular distance of the centroid of the triazole ring from the benzene ring is 3.482 Å, indicating the existence of π-π stacking in the crystal structure.
通过4-氨基-3-乙基-1H-1,2,4-三唑-5(4H)-硫酮与2-甲基苯甲醛的缩合反应得到了标题化合物C₁₂H₁₄N₄S的晶体。在分子结构中，存在一个短的N=C双键[1.255(2) Å]，苯环和三唑环位于该双键的相对位置。两个环彼此大致平行，二面角为1.75(11)°。在相邻分子的近乎平行的三唑环和苯环之间观察到部分重叠排列；三唑环质心到苯环的垂直距离为3.482 Å，表明晶体结构中存在π-π堆积。
