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首页> 外文期刊>Acta Crystallographica Section E: Crystallographic Communications >3-Methyl-1-{(E)-[1-(4-methyl­pyridin-2-yl)ethyl­idene]amino}­thio­urea: crystal structure and Hirshfeld surface analysis
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3-Methyl-1-{(E)-[1-(4-methyl­pyridin-2-yl)ethyl­idene]amino}­thio­urea: crystal structure and Hirshfeld surface analysis

机译:3-甲基-1-{(E)-[1-(4-甲基吡啶-2-基)亚乙基]氨基}硫脲:晶体结构和Hirshfeld表面分析

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摘要

The title disubstituted thio­urea derivative, C10H14N4S, features an almost planar imine (E configuration, C3N) core flanked by thio­urea (CN2S) and methyl­pyridyl (C5N) residues (each plane has a r.m.s. deviation of the respective fitted atoms of 0.0066 Å). The dihedral angles between the core and the thio­urea and pyridyl residues are 20.25 (8) and 7.60 (9)°, respectively, indicating twists in the mol­ecule; the dihedral angle between the outer planes is 13.62 (7)°. There is an anti-disposition of the amine-N—H atoms which allows for the formation of an intra­molecular amine-N—H⋯N(imine) hydrogen bond that closes an S(5) loop. In the crystal, amine-N—H⋯N(pyrid­yl) hydrogen bonds lead to zigzag (glide symmetry) supra­molecular chains along the c-axis direction. These are connected into a supra­molecular layer propagating in the bc plane by thio­amide-N—H⋯S(thione) hydrogen bonds via eight-membered thio­amide {⋯HNCS}2 synthons.
机译:标题二取代的硫脲衍生物C10H14N4S具有几乎平面的亚胺(E构型,C3N)核,侧接有硫脲(CN2S)和甲基吡啶基(C5N)残基(每个平面的相对拟合原子的r.m.s.偏差为0.0066)。核心与硫脲和吡啶基残基之间的二面角分别为20.25°(8)和7.60°(9)°,表明分子发生了扭曲。外平面之间的二面角为13.62(7)°。胺-NH原子具有抗位错特性,可以形成封闭S(5)环的分子内胺-NH = N(亚胺)氢键。在晶体中,胺-N-H⋯N(吡啶基)氢键导致沿c轴方向的锯齿形(滑行对称)超分子链。这些通过八元硫代酰胺{⋯HNCS} 2合成子通过硫代酰胺-NHS(硫酮)氢键连接到在bc平面内传播的超分子层。

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