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Crystal structure, Hirshfeld surface and frontier mol­ecular orbital analysis of 10-benzyl-9-(4-hydroxy-3-meth­oxy­phen­yl)-3,3,6,6-tetra­methyl-3,4,6,7,9,10-hexa­hydro­acridine-1,8(2H,5H)-dione

In the fused ring system of the title mol­ecule, C(31)H(35)NO(4), the conformation of the central di­hydro­pyridine ring is inter­mediate between boat and envelope with the N and the opposite C atoms lying out of the basal plane. The conformations of terminal rings are close to envelope, with the at...

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Detalles Bibliográficos
Autores principales: Sughanya, V., Loganathan, B., Praveenkumar, D., Ayyappan, J., Sundararajan, M. L., Prabhakaran, A., Dhandapani, A., Suresh Babu, N.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9361374/
https://www.ncbi.nlm.nih.gov/pubmed/35974835
http://dx.doi.org/10.1107/S2056989022006557
Descripción
Sumario:In the fused ring system of the title mol­ecule, C(31)H(35)NO(4), the conformation of the central di­hydro­pyridine ring is inter­mediate between boat and envelope with the N and the opposite C atoms lying out of the basal plane. The conformations of terminal rings are close to envelope, with the atoms substituted by two methyl groups as the flaps. In the crystal, the mol­ecules are linked by O—H⋯O hydrogen bonds into helical chains. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (63.2%), O⋯H/H⋯O (20.1%) and C⋯H/H⋯C (14.4%) contacts. Quantum chemical calculations of the frontier mol­ecular orbitals were carried out to characterize the chemical reactivity of the title compound.