RESUMO
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-Hâ¯O hydrogen bonds into helical chains. The Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from Hâ¯H (63.2%), Oâ¯H/Hâ¯O (20.1%) and Câ¯H/Hâ¯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.
RESUMO
In the fused ring system of the title compound, C24H27BrO5, the mean plane and maximum deviations of the central pyran ring are 0.0384â (2) and 0.0733â (2)â Å, respectively. The cyclo-hexenone rings both adopt envelope conformations with the tetra-substituted C atoms as flap atoms, whereas the central pyran ring adopts a flattened boat conformation. The central pyran and phenyl substituent rings are almost perpendicular to each other, making a dihedral angle of 89.71â (2)°. In the crystal, pairs of mol-ecules are linked via O-Hâ¯O hydrogen bonds, forming inversion dimers with an R 2 2(20) ring motif. A Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from Hâ¯H (50.6%), Oâ¯H/Hâ¯O (22.9%) and Câ¯H/Hâ¯C (11.1%) contacts. Quantum chemical calculations for the frontier mol-ecular orbitals were undertaken to determine the chemical reactivity of the title compound.
