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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
Chemical Data Collections Pub Date : 2023-07-11 , 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

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.



中文翻译:

4-羟基-2-(4-羟基苯基)-1-甲基-5-氧代-2,5-二氢-1H-吡咯-3-甲酸乙酯的合成、晶体结构和赫什菲尔德表面分析

通过多组分反应合成4-羟基-2-(4-羟基苯基)-1-甲基-5-氧代-2,5-二氢-1 H-吡咯-3-甲酸乙酯, C 14 H 15 NO 5 ( 1 ) (MCR) 草乙酸钠、甲胺和 4-羟基苯甲醛。通过使用FT-IR、NMR和GCMS阐明了1的结构 。这些结果通过单晶X射线晶体学进一步得到证实。结果表明 1在斜方空间群Pca2 1中结晶,其中a  = 17.102(4), b  = 9.923(2), c = 16.037(4),埃。通过赫什菲尔德表面分析对晶体结构中的分子间相互作用进行了量化,结果表明 H…H 接触是最主要的相互作用。

更新日期:2023-07-11
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