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Ethyl 2-amino-1-(4-fluorophenyl)-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate: crystal structure and Hirshfeld surface analysis
In the title molecule, C(12)H(13)FN(2)O(3), the central pyrrole ring makes a dihedral angle of 9.2 (3)° with the ethoxy carbonyl moiety whereas the fluorophenyl ring is rotated by 67.6 (2)° from the pyrrole ring. Supramolecular aggregation is due to off-centric π–π stacking interactions involvi...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2017
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5588575/ https://www.ncbi.nlm.nih.gov/pubmed/28932469 http://dx.doi.org/10.1107/S2056989017011628 |
Sumario: | In the title molecule, C(12)H(13)FN(2)O(3), the central pyrrole ring makes a dihedral angle of 9.2 (3)° with the ethoxy carbonyl moiety whereas the fluorophenyl ring is rotated by 67.6 (2)° from the pyrrole ring. Supramolecular aggregation is due to off-centric π–π stacking interactions involving screw-related pairs of molecules, which are further connected by N—H⋯O and C—H⋯O interactions, forming a sinusoidal pattern along the [001] direction on the bc plane. Three-dimensional Hirshfeld surface analysis and two-dimensional fingerprint plots confirm the contributions of these interactions. |
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