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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...

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Detalles Bibliográficos
Autores principales: Tojiboev, Akmal, Zhurakulov, Sherzod, Vinogradova, Valentina, Englert, Ulli, Wang, Ruimin
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
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
Descripción
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.