Abstract
In the fused ring system of the title compound, C32H37NO4, the central di-hydro-pyridine ring adopts a flattened boat conformation, the mean and maximum deviations of the di-hydro-pyridine ring being 0.1429 (2) and 0.2621 (2) Å, respectively. The two cyclo-hexenone rings adopt envelope conformations with the tetra-substituted 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 di-hydro-pyridine ring. In the crystal, mol-ecules 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 mol-ecular orbitals were undertake to determine the chemical reactivity of the title compound.
Highlights
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) A, respectively
A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from HÁ Á ÁH (65.2%), OÁ Á ÁH/HÁ Á ÁO (18.8%) and CÁ Á ÁH/HÁ Á ÁC (13.9%) contacts
The crystal structures of acridinedione derivatives are expected to provide useful information on the molecular conformation, which has a direct relationship to biological activity
Summary
The crystal structures of acridinedione derivatives are expected to provide useful information on the molecular conformation, which has a direct relationship to biological activity. EHOMO ELUMO EHOMOÀ1 ELUMO+1 (EHOMO and ELUMO) gap (EHOMOÀ1 and ELUMO+1) gap Chemical potential () Chemical hardness () Chemical softness (S) Electrophilicity index (!)
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