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- Title
N -(p -Toluenesulfonyl)-1-(4′-acetylphenoxy)acrylimidate: Synthesis, Crystal Structure and Theoretical Studies.
- Authors
Escandón-Mancilla, Flor María; Cedillo-Cruz, Alberto; Gordillo-Cruz, Raúl Eduardo; Martínez-Otero, Diego; Unnamatla, M. V. Basavanag; Cuevas-Yañez, Erick
- Abstract
The formation of N-sulfonyl-1-aryloxy acrylimidate is described, for the first time, from a consecutive process, which involves a CuAAC reaction, a ketenimine formation and subsequent rearrangement between an aryl propargyl ether and a sulfonyl azide. The structure of this newly synthesized compound was analyzed by NMR spectra and unambiguously established by X-ray analysis. In addition, theoretical calculations, which included a Hirshfeld surface, FMO, QTAIM and NCI indices analysis, corroborated the formation of π-π stacking interactions among aromatic rings, as well as C-H···O interactions between vinyl hydrogens with ketone carbonyl oxygen.
- Subjects
CRYSTAL structure; STACKING interactions; CHEMICAL synthesis; KETONES; ATOMS in molecules theory
- Publication
Molbank, 2022, Vol 2022, Issue 4, pM1509
- ISSN
1422-8599
- Publication type
Article
- DOI
10.3390/M1509