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Crystal structure and quantum chemical calculations of (E)1‐benzyl‐3‐((4‐methoxyphenyl)imino)‐5‐methylindolin‐2‐one
- Abstract The known Schiff base compound, (E)1‐benzyl‐3‐((4‐methoxyphenyl)imino)‐5‐methylindolin‐2‐one, was prepared as before by reacting 1‐benzyl‐5‐methylindoline‐2,3‐dione with 4‐methoxyaniline. The product was unambiguously characterized using elemental analysis, 1H and 13C‐NMR spectroscopy, and its new single‐crystal X‐ray structural analysis. Molecular orbital calculations were conducted in order to investigate the structures and relative stabilities of the (E) and (Z) isomers of 1‐benzyl‐3‐([4 methoxyphenyl]‐imino)‐5‐methylindolin‐2‐one. Specific attention was paid to the (E) isomer. The available crystallographic experimental data for the latter ensured also validation of the model structures computationally derived at the theoretical B3LYP/6‐31G(d,p) level.
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| Author: | Hend A. A. Abdel El‐wahab, Ahmed K. Hamdy, Carola SchulzkeORCiD, Tarek Aboul‐FadlORCiD, Wesam S. Qayed |
|---|---|
| URN: | urn:nbn:de:gbv:9-opus-56112 |
| DOI: | https://doi.org/10.1002/jhet.4284 |
| Parent Title (English): | Journal of Heterocyclic Chemistry |
| Publisher: | Wiley |
| Place of publication: | Hoboken, NJ |
| Document Type: | Article |
| Language: | English |
| Date of first Publication: | 2021/08/04 |
| Release Date: | 2021/10/08 |
| Volume: | 58 |
| Issue: | 8 |
| First Page: | 1601 |
| Last Page: | 1609 |
| Faculties: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Biochemie |
| Licence (German): |  Creative Commons - Namensnennung-Keine Bearbeitung |