Synthesis, structural characterization, Hirshfeld surface and DFT calculations of 2-ethyl-2,4,5-trimethyl-2H-1,3-thiazine-6(3H)-thione

Claudia Castillo,Asiloé J. Mora,Marilia Guillén,Pilar Delgado-Niño, Cesar Araque,Edward Ávila,Ricardo R. Contreras,Gerzon E. Delgado

Journal of Molecular Structure（2023）

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摘要

•Crystal structure of a new nitrogen-sulfur pro-ligand determined from single-crystal X-ray diffraction data.•The MS, FT-IR and NMR spectra Spectroscopy results are consistent with the structure of the title compound.•Intermolecular interactions were examined using X-ray diffraction results and compared with those obtained by DFT calculations and Hirshfeld surface analysis.

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关键词

1,3-thiazine,Sulfur pro-ligand,Crystal structure,Hydrogen bonds,Hirshfeld surface,DFT calculations

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