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- W4322012334 endingPage "135215" @default.
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- W4322012334 abstract "The compound 2-(4-nitrophenyl)-2-oxoethyl 2-methoxybenzoate, was synthesized and characterized using conventional analytical techniques. The compound which has molecular formula C16H13NO6 crystallizes in the monoclinic crystal system with the space group P21/n. The crystal structure is stabilized by CH…O intermolecular interactions. Hirshfeld surface analysis confirms the presence of CH…O intermolecular hydrogen bond interactions. Molecular orbital analysis was studied to know the chemical reactivity of the molecule using DFT calculations. MEP analysis shows the chemical reactive sites around oxygen and hydrogen atoms. Molecular docking studies were carried out for the compound with the 1KZN protein, which demonstrated that the molecule has a good binding affinity with the protein target. The results obtained are very encouraging." @default.
- W4322012334 created "2023-02-26" @default.
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- W4322012334 date "2023-06-01" @default.
- W4322012334 modified "2023-10-14" @default.
- W4322012334 title "Crystal structure studies, Hirshfeld surface analysis, 3D energy frameworks, computational studies and docking analysis of a 2-(4-nitrophenyl)-2-oxoethyl 2-methoxybenzoate" @default.
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- W4322012334 doi "https://doi.org/10.1016/j.molstruc.2023.135215" @default.
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