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Methyl 3-[(1-benzyl-4-phenyl-1H-1,2,3-triazol-5-yl)formamido]propanoate: crystal structure, Hirshfeld surface analysis and computational chemistry
The title compound, C(20)H(20)N(4)O(3), is constructed about a tri-substituted 1,2,3-triazole ring, with the substituent at one C atom flanked by the C and N atoms being a substituted amide group, and with the adjacent C and N atoms bearing phenyl and benzyl groups, respectively; the dihedral angle...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7336772/ https://www.ncbi.nlm.nih.gov/pubmed/32695451 http://dx.doi.org/10.1107/S2056989020007380 |
Sumario: | The title compound, C(20)H(20)N(4)O(3), is constructed about a tri-substituted 1,2,3-triazole ring, with the substituent at one C atom flanked by the C and N atoms being a substituted amide group, and with the adjacent C and N atoms bearing phenyl and benzyl groups, respectively; the dihedral angle between the pendant phenyl rings is 81.17 (12)°, indicative of an almost orthogonal disposition. In the crystal, pairwise amide-N—H⋯O(carbonyl) hydrogen bonds lead to a centrosymmetric dimer incorporating methylene-C—H⋯π(benzene) interactions. The dimers are linked into a supramolecular layer in the ab plane via methylene-C—H⋯N(azo) and benzene-C—H⋯O(amide) interactions; the layers stack along the c-axis direction without directional interactions between them. The above-mentioned intermolecular contacts are apparent in the analysis of the calculated Hirshfeld surface, which also provides evidence for short inter-layer H⋯C contacts with a significant dispersion energy contribution. |
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