• Title of article

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

  • Author/Authors

    Babu, N. Suresh Department of Chemistry - Government College of Engineering-Sengipatti, India , Sughanya, V. Department of Chemistry - Periyar Government Arts College , India , Dhandapani, A. Department of Chemistry - CK College of Engineering & Technology, Sellankuppam, India , Kalaivanan, R. Department of Chemistry - Annamalai University, India

  • Pages
    12
  • From page
    1
  • To page
    12
  • Abstract
    In the fused ring system of the title compound, C32H37NO4, the central di­hydro­pyridine ring adopts a flattened boat conformation, the mean and maximum deviations of the di­hydro­pyridine ring being 0.1429 (2) and 0.2621 (2) Å, respectively. The two cyclo­hexenone rings adopt envelope conformations with the tetra­substituted C atoms as flap atoms. The benzene and phenyl rings form dihedral angles of 85.81 (2) and 88.90 (2)°, respectively, with the mean plane of the di­hydro­pyridine ring. In the crystal, mol­ecules are linked via an O—H⋯O hydrogen bond, forming a helical chain along the b-axis direction. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (65.2%), O⋯H/H⋯O (18.8%) and C⋯H/H⋯C (13.9%) contacts. Quantum chemical calculations for the frontier mol­ecular orbitals were undertake to determine the chemical reactivity of the title compound.
  • Keywords
    crystal structure , dimedone , benzyl­amine , acridinedione
  • Journal title
    Acta Crystallographica Section E: Crystallographic Communications
  • Serial Year
    2020
  • Record number

    2624335