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首页> 外文期刊>Journal of chemical crystallography >Structure of 4,6-dimethylisothiazolo[5,4-b]pyridin-3(2H)-one and its 2-[4-(2-methylphenyl)piperazin-1-ylmethyl] derivative
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Structure of 4,6-dimethylisothiazolo[5,4-b]pyridin-3(2H)-one and its 2-[4-(2-methylphenyl)piperazin-1-ylmethyl] derivative

机译：4,6-二甲基异噻唑并[5,4-b]吡啶-3（2H）-one及其2- [4-（2-甲基苯基）哌嗪-1-基甲基]衍生物的结构

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摘要

The crystal and molecular structures of 4,6-dimethylisothiazolo[5,4-b] pyridin-3(2H)one, C8H8N2OS, 1, and its 2-[4-(2-methylphenyl) piperazin-1-ylmethyl] derivative, C20H24N4OS, 2c, are described. These compounds crystallize in the monoclinic system in the space group P2(1)/c. The cell constants for compound 1 are a = 5.049( 1), b = 14.897( 1), c = 11.330( 1) Angstrom, beta = 98.07( 1) degrees, Z = 4, T = 293 K, and D-cal = 1.419 g cm(-3), and for compound 2c are a = 15.525( 1), b = 12.021( 1), c = 10.911( 1) Angstrom, beta = 106.42( 1)degrees, Z = 4, T = 293 K, and D-cal = 1.253 g cm(-3) The structures were solved by direct methods and refined to R values of 0.0411 and 0.0380 for 1640 and 3504 reflections for 1 and 2c, respectively. The analysis of the geometry and difference electron density map reveal that the dimethylisothiazolopyridine 1 exists in the amino tautomeric form in the crystalline state. The conformation of the o-methylphenylpiperazine part of the molecule 2c strongly depends on the substituents effect in the phenyl ring and is very similar to those observed in crystals for other investigated arylopiperazine derivatives of the isothiazolopyridine.
机译：4,6-二甲基异噻唑并[5,4-b]吡啶-3（2H）one C8H8N2OS，1及其2- [4-（2-甲基苯基）哌嗪-1-基甲基]衍生物的晶体和分子结构，描述了C20H24N4OS，2c。这些化合物在空间群P2（1）/ c中的单斜晶系中结晶。化合物1的单元常数为a = 5.049（1），b = 14.897（1），c = 11.330（1）埃，β= 98.07（1）度，Z = 4，T = 293 K和D-cal = 1.419 g cm（-3），对于化合物2c，a = 15.525（1），b = 12.021（1），c = 10.911（1）埃，β= 106.42（1）度，Z = 4，T = 293 K，D-cal = 1.253 g cm（-3）通过直接方法解析结构，并分别针对1c和2c的1640和3504反射将其精炼为R值0.0411和0.0380。几何结构和差电子密度图的分析表明，二甲基异噻唑并吡啶1以结晶形式存在于氨基互变异构体中。分子2c的o-甲基苯基哌嗪部分的构象在很大程度上取决于苯环中的取代基作用，并且与在晶体中观察到的对异噻唑并吡啶的其他阿哌哌嗪衍生物的构象非常相似。

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