1-(4-溴-苯基)-1H-1,2,3-三唑-4-基]甲基 2-(4-硝基-苯氧基)乙酸酯的合成、晶体结构和 Hirshfeld 表面分析。

IF 0.5 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2024-08-01 DOI:10.1107/S2056989024007436

Muminjon Hakimov , Shakhnoza Khozhimatova , Ilkhomjon Ortikov , Ibragimdjan Abdugafurov , Akmaljon Tojiboev

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引用次数: 0

摘要

标题化合物 C17H13BrN4O5 是通过 Cu2Br2 催化的 Meldal-Sharpless 反应在 4-硝基苯氧基乙酸丙炔醚和对溴苯氮化物之间合成的，并通过 X 射线结构测定和 1H NMR 光谱进行了表征。溴苯三唑和硝基苯氧乙酸片段的分子结构近乎垂直，通过分子间的 C-H⋯O 和 C-H⋯N 氢键（经 Hirshfeld 表面分析确认）、π-π 和 Br-π 相互作用连接成三维网络。

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Synthesis, crystal structure and Hirshfeld surface analysis of [1-(4-bromophenyl)-1H-1,2,3-triazol-4-yl]methyl 2-(4-nitrophenoxy)acetate

The title molecule has a twisted conformation and is connected with its neighbours by C—H⋯O and C—H⋯N hydrogen bonds, π–π and Br–π interactions.

The title compound, C₁₇H₁₃BrN₄O₅, was synthesized by a Cu₂Br₂-catalysed Meldal–Sharpless reaction between 4-nitrophenoxyacetic acid propargyl ether and para-bromophenylazide, and characterized by X-ray structure determination and ¹H NMR spectroscopy. The molecules, with a near-perpendicular orientation of the bromophenyl-triazole and nitrophenoxyacetate fragments, are connected into a three-dimensional network by intermolecular C—H⋯O and C—H⋯N hydrogen bonds (confirmed by Hirshfeld surface analysis), π–π and Br–π interactions.

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来源期刊

Acta Crystallographica Section E: Crystallographic Communications Chemistry-Chemistry (all)

CiteScore

1.90

自引率

0.00%

发文量

351

审稿时长

3 weeks

期刊介绍： Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.