کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1401151 | 1501697 | 2016 | 8 صفحه PDF | دانلود رایگان |
• The (Z)-ethyl 2-cyano-3-((4-fluorophenyl)amino) acrylate isomer was crystallized.
• The extended network of the isomer was investigated.
• Hirshfeld surface analysis and DFT studies of the extended network were carried out.
A mixture of the E and Z isomers of ethyl 2-cyano-3-((4-fluorophenyl)amino) acrylate was synthesized and characterized by elemental analysis, attenuated total reflectance-Fourier transform infrared spectroscopy, 1H and 13C nuclear magnetic resonance spectroscopy. The structure of the Z isomer was determined by single crystal X-ray diffraction, which revealed a three-dimensional supramolecular network governed by CH⋯N, CH⋯O, and CH⋯F hydrogen bonds and π⋯π stacking interactions. The combination of these interactions plays an important role in stabilizing the self-assembly process and the molecular conformation. Hirshfeld surface analysis indicated the roles of the noncovalent interactions in the crystal packing, which were quantified by fingerprint plots and DFT calculations.
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Journal: Journal of Molecular Structure - Volume 1120, 15 September 2016, Pages 333–340