Synthesis, Crystal Structure, Hirshfeld Surface, Energy Framework and Molecular Docking of 2-(((6-Methoxy pyridin-3-yl)imino)methyl)Phenol

Abstract

The structure of 2-(((6-methoxypyridin-3-yl)imino)methyl)phenol (MPIMP) (C13H12N2O2) has been determined by X-ray diffraction methods. It crystallizes in the tetragonal crystal system with space group P42/n and unit cell dimensions a = 14.2958(3) Å, b = 14.2958(3) Å, c = 11.0179(3) Å, V = 2251.73(12) Å3, Z = 8. The structure has been refined by full-matrix least square procedure to a final R-value of 0.0518(wR2= 0.1312) for 1709 observed reflections. The molecules linked via two intermolecular (C-H...N and C-H...O) hydrogen bonds. The crystal structure was further stabilized by a strong intramolecular N-H...O hydrogen bond. The Hirshfeld surface analysis reveals the interaction contacts of the molecule and the strength of molecular packing in the crystal. The energy framework has been performed through different intermolecular interaction energies for structural stability. The molecular docking of MPIMP was performed against tuberculosis enzyme Decaprenyl-phosphoryl-b-Dribose 20-epimerase (DprE1, PDB code: 4KW5) to reconnoiter the binding interactions at the active sites.