Synthesis, crystal structure and Hirshfeld surface analysis of ethyl 4-hydroxy-2-(4-hydroxyphenyl)-1-methyl-5-oxo-2,5-dihydro1H-pyrrole-3-carboxylate

• Published in: CHEMICAL DATA COLLECTIONS
• Main Authors: Rashid, Fatin Nur Ain Abdul; Sirat, Siti Syaida; Azharan, Husna Izzati Muhammad Nor; Bacho, Muhamad Zulfaqar; Slawin, Alexandra M. Z.; Mohammat, Mohd Fazli; Aluwi, Mohd Fadhlizil Fasihi Mohd; Jumali, Nor Saliyana; Manan, Mohd Abdul Fatah Abdul
• Format: Article; Data Paper
• Language: English
• Published: ELSEVIER 2023
• Subjects: Chemistry
• Online Access: https://www-webofscience-com.uitm.idm.oclc.org/wos/woscc/full-record/WOS:001221728800001
• ISSN: 2405-8300
• DOI: 10.1016/j.cdc.2023.101064

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 Pca2(1) where a = 17.102(4), b = 9.923(2), c = 16.037(4), & Aring;. The quantification of intermolecular interactions in the crystal structure was obtained by Hirshfeld surface analysis and showed that the HH contacts were the most dominant interactions.