Synthesis, crystal structure and Hirshfeld surface analysis of ethyl 4-hydroxy-2-(4-hydroxyphenyl)-1-methyl-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate

IF 2.218 Q2 Chemistry

Chemical Data Collections Pub Date : 2023-10-01 DOI:10.1016/j.cdc.2023.101064

Fatin Nur Ain Abdul Rashid , Siti Syaida Sirat , Husna Izzati Muhammad Nor Azharan , Muhamad Zulfaqar Bacho , Alexandra M.Z. Slawin , Mohd Fazli Mohammat , Mohd Fadhlizil Fasihi Mohd Aluwi , Nor Saliyana Jumali , Mohd Abdul Fatah Abdul Manan

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引用次数: 0

Abstract

Ethyl 4‑hydroxy-2-(4-hydroxyphenyl)-1-methyl-5-oxo-2,5-dihydro-1H-pyrrole-3-carboxylate, C₁₄H₁₅NO₅ (1) was synthesized via multicomponent reaction (MCR) of sodium diethyl oxalacetate, methylamine, and 4-hydroxybenzaldehyde. The structure of 1 was elucidated by using FT-IR, NMR and GCMS. These results were further confirmed by means of single crystal X-ray crystallography. The results showed that 1 was crystallized in orthorhombic space group Pca2₁ where a = 17.102(4), b = 9.923(2), c = 16.037(4), Å. The quantification of intermolecular interactions in the crystal structure was obtained by Hirshfeld surface analysis and showed that the H···H contacts were the most dominant interactions.

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4-羟基-2-(4-羟基苯基)-1-甲基-5-氧-2,5-二氢- 1h -吡咯-3-羧酸乙酯的合成、晶体结构和Hirshfeld表面分析

以草酸二乙酯钠、甲胺和4-羟基苯甲醛为原料，通过多组分反应合成了4-羟基-2-(4-羟基苯基)-1-甲基-5-氧-2,5-二氢- 1h -吡咯-3-羧酸乙酯C14H15NO5(1)。利用红外光谱(FT-IR)、核磁共振(NMR)和气相色谱(GCMS)对其结构进行了表征。这些结果通过单晶x射线晶体学进一步证实。结果表明:1在正交空间群Pca21中结晶，其中a = 17.102(4)， b = 9.923(2)， c = 16.037(4)， Å。通过Hirshfeld表面分析得到了分子间相互作用在晶体结构中的量化结果，表明H···H接触是最主要的相互作用。

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来源期刊

Chemical Data Collections Chemistry-Chemistry (all)

CiteScore

6.10

自引率

0.00%

发文量

169

审稿时长

24 days

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