Crystal structure and DFT study of the zwitterionic form of 3-{(E )-1-[(4-ethoxyphenyl)iminiumyl]ethyl}-6-methyl-2-oxo-2H -pyran-4-olate

Acta Crystallographica. Section E, Crystallographic Communications
Amel DjedouaniSolenne Fleutot

Abstract

The title Schiff base compound, C16H17NO4, crystallizes as a zwitterion, with the phenolic H atom having been transferred to the imino group. The resulting iminium and hy-droxy groups are linked by an intra-molecular N-H⋯O hydrogen bond, enclosing an S(6) ring motif. The conformation about the C=N bond is E and the dihedral angle between the benzene and pyran rings is 70.49 (6)°. In the crystal, mol-ecules are linked by C-H⋯O hydrogen bonds, forming a three-dimensional supra-molecular structure. There are also C-H⋯π inter-actions and offset π-π inter-actions, involving the pyran rings [inter-centroid distance = 3.4156 (8) Å], which consolidate the three-dimensional structure. Quantum chemical calculations of the mol-ecule are in good agreement with the solid state keto-amine (NH) form of the title compound.

Software Mentioned

Gaussview
CUGPAX
Guassian

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