3-溴-4-二甲基氨基-1-甲基-1,2,4-三唑-5(4H)-酮的晶体结构
Crystal structure of 3-bromo-4-di-methyl-amino-1-methyl-1,2,4-triazol-5(4H)-one.
作者信息
Laus Gerhard, Gelbrich Thomas, Wurst Klaus, Schottenberger Herwig
机构信息
Faculty of Chemistry and Pharmacy, University of Innsbruck, 6020 Innsbruck, Austria.
出版信息
Acta Crystallogr E Crystallogr Commun. 2015 Jan 1;71(Pt 1):o23. doi: 10.1107/S205698901402636X.
The title compound, C5H9BrN4O, was obtained as a minor by-product in the synthesis of 4-di-methyl-amino-1-methyl-1,2,4-triazolin-5-one. Except for the methyl groups of the 4-dimethylamino moiety, all the non-H atoms lie on a crystallographic mirror plane." In the crystal, the mol-ecules are linked by C-Br⋯O=C inter-actions [Br⋯O = 2.877 (2) Å, C-Br⋯O = 174.6 (1)°] into infinite chains in the c-axis direction.
标题化合物C₅H₉BrN₄O是在4-二甲基氨基-1-甲基-1,2,4-三唑啉-5-酮的合成中作为次要副产物获得的。除了4-二甲基氨基部分的甲基外，所有非氢原子都位于一个晶体学镜面平面上。在晶体中，分子通过C-Br⋯O=C相互作用[Br⋯O = 2.877 (2) Å，C-Br⋯O = 174.6 (1)°]在c轴方向上连接成无限链。
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