三氯吡啶乙酯的合成、晶体结构及构象分析

IF 0.9 4区材料科学 Q3 CRYSTALLOGRAPHY

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-10-05 DOI:10.1515/zkri-2022-0047

Jun-Xia Li, Linying Xiong, Xiao-jie Xu, Chang Liu, Zheng-Guo Wang

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引用次数: 7

摘要

摘要采用一锅溶剂热反应共合成了三氯吡啶乙酯(1)，并用单晶x射线结构分析确定了其晶体结构。化合物C18H16Cl6N2O6在单斜晶系P21/c空间群中结晶，晶胞参数为:a = 4.9615(2) Å， b = 30.9297(14) Å， c = 15.9155(10) Å， β = 91.466(4)°，Z = 4。每个细胞是由两个离散的，相似的，但反向排列的三氯吡啶乙酯有机分子。在3D填充图中，1通过丰富的Cl⋯Cl卤素键相互作用进一步组装成网络结构。此外，还对苯氧基亚甲基1的晶体结构、柔性构象与三氯吡啶酸的进行了比较和讨论。

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The synthesis, crystal structure and conformation analysis of triclopyr ethyl ester

Abstract Triclopyr ethyl ester (1) has been co-synthesized through one-pot solvothermal reaction and the crystal structure has been determined by single crystal X-ray structure analysis. The compound C18H16Cl6N2O6 crystallizes in the monoclinic crystal system, P21/c space group with unit-cell parameters: a = 4.9615(2) Å, b = 30.9297(14) Å, c = 15.9155(10) Å, β = 91.466(4)° and Z = 4. Each unit cell is composed of two discrete, similar but reversely arranged triclopyr ethyl ester organic molecules. In the 3D packing plot, 1 is further assembled into a network structure via rich Cl⋯Cl halogen bond interactions. In addition, the crystal structure, the flexible conformation of phenoxy methylene group of 1 has been carefully compared and discussed with those of triclopyr acid.

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来源期刊

Zeitschrift Fur Kristallographie-Crystalline Materials CRYSTALLOGRAPHY-

CiteScore

2.00

自引率

16.70%

发文量

期刊介绍： Zeitschrift für Kristallographie – Crystalline Materials was founded in 1877 by Paul von Groth and is today one of the world’s oldest scientific journals. It offers a place for researchers to present results of their theoretical experimental crystallographic studies. The journal presents significant results on structures and on properties of organic/inorganic substances with crystalline character, periodically ordered, modulated or quasicrystalline on static and dynamic phenomena applying the various methods of diffraction, spectroscopy and microscopy.