Crystal structure, Hirshfeld surface and frontier mol-ecular orbital analysis of 10-benzyl-9-(3-eth-oxy-4-hy-droxy-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 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.

SUBMITTER: Suresh Babu N 

PROVIDER: S-EPMC7133029 | biostudies-literature | 2020 Apr

REPOSITORIES: biostudies-literature