5-(3-甲氧基苯基)吲哚-2,3-二酮的晶体结构

IF 0.3 4区材料科学 Q4 MATERIALS SCIENCE, CHARACTERIZATION & TESTING

Powder Diffraction Pub Date : 2023-06-07 DOI:10.1017/s0885715623000192

A. Gorodnova, V. Ivanov, A. Kurkin, A. Dmitrienko

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引用次数: 0

摘要

利用实验室粉末衍射数据对5-（3-甲氧基苯基）吲哚啉-2,3-二酮（C15H11NO3）的晶体结构进行了求解和细化，并利用密度泛函技术对其进行了优化。标题化合物在空间群Pbca中结晶，a=11.1772（3）Å，b=7.92536（13）Å、c=27.0121（7）Å和V=2392.82（10）Å3。不对称单元包含一个分子。Isatin分子通过N–H·O键沿a方向连接成几乎平坦的链。这些链通过π-堆叠相互作用连接成层。最后，晶体的第三维是由较弱的C–H…π和C–H·O接触形成的。

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Crystal structure of 5-(3-methoxyphenyl)indoline-2,3-dione

The crystal structure of 5-(3-methoxyphenyl)indoline-2,3-dione (C15H11NO3) was solved and refined using laboratory powder diffraction data and optimized using density functional techniques. The title compound crystallizes in space group Pbca with a = 11.1772(3) Å, b = 7.92536(13) Å, c = 27.0121(7) Å, and V = 2392.82(10) Å3. The asymmetric unit contains one molecule. Isatin molecules are joined into almost flat chains along the a direction by N–H⋯O bonds. The chains are linked into layers by π-stacking interactions. Finally, the third dimension of the crystal is formed by weaker C–H⋯π and C–H⋯O contacts.

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来源期刊

$Powder Diffraction$

Powder Diffraction 工程技术-材料科学：表征与测试

CiteScore

0.90

自引率

0.00%

发文量

审稿时长

>12 weeks

期刊介绍： Powder Diffraction is a quarterly journal publishing articles, both experimental and theoretical, on the use of powder diffraction and related techniques for the characterization of crystalline materials. It is published by Cambridge University Press (CUP) for the International Centre for Diffraction Data (ICDD).