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Crystal structure, Hirshfeld surface analysis and energy framework study of 6-formyl-7,8,9,11-tetrahydro-5H-pyrido[2,1-b]quinazolin-11-one
At 100 K, the title compound, C(13)H(12)N(2)O(2), crystallizes in the orthorhombic space group Pna2(1) with two very similar molecules in the asymmetric unit. An intramolecular N—H⋯O hydrogen bond leads to an S(6) graph-set motif in each of the molecules. Intermolecular π–π stacking and C=O⋯π...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7784053/ https://www.ncbi.nlm.nih.gov/pubmed/33520281 http://dx.doi.org/10.1107/S2056989020016059 |
Sumario: | At 100 K, the title compound, C(13)H(12)N(2)O(2), crystallizes in the orthorhombic space group Pna2(1) with two very similar molecules in the asymmetric unit. An intramolecular N—H⋯O hydrogen bond leads to an S(6) graph-set motif in each of the molecules. Intermolecular π–π stacking and C=O⋯π interactions involving the aldehyde O atoms link molecules into stacks parallel to [100]. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing stem from H⋯H (49.4%) and H⋯O/O⋯H (21.5%) interactions. Energy framework calculations reveal a significant contribution of dispersion energy. The crystal studied was refined as a two-component inversion twin. |
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