Crystal structure, Hirshfeld surface and frontier mol-ecular orbital analysis of 10-benzyl-9-(4-hydroxy-3-meth-oxy-phen-yl)-3,3,6,6-tetra-methyl-3,4,6,7,9,10-hexa-hydro-acridine-1,8(2H,5H)-dione.

ABSTRACT: In the fused ring system of the title mol-ecule, C₃₁H₃₅NO₄, the conformation of the central di-hydro-pyridine ring is inter-mediate 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 mol-ecules 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 mol-ecular orbitals were carried out to characterize the chemical reactivity of the title compound.

SUBMITTER: Sughanya V 

PROVIDER: S-EPMC9361374 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature