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.
Highlights
The structure of 2-(((6-methoxypyridin-3- aldehyde or ketone with imine or azomethine group yl)imino)methyl)phenol (MPIMP) (C13H12N2O2) has been (>C=N) by reacting the carbonyl group with primary determined by X-ray diffraction methods
The molecular docking of MPIMP was performed against tuberculosis enzyme Decaprenylphosphoryl-b-Dribose 20-epimerase (DprE1, PDB code: 4KW5) to reconnoiter the binding interactions at the active sites
The SCXR molecular structure has been obtained by using direct methods, and Hirshfeld surfaces (HS) and Energy framework calculations have been performed by using Crystal Explorer (17.5) [16]
Summary
By the presence of pyridine and a phenolic ring amine with 2-hydroxybenzaldehyde. Present in the pyridine is usually responsible for the hydroxybenzaldehyde (1.22g, 0.01mol) and 10 ml of antifungal effects, while the phenolic ring participates in methanol as solvent. All non-hydrogen atoms of the molecule were located from the E-map and refined in anisotropic approximation using SHELXL [21]. The crystallographic information file 101 (CIF) of the compound has been deposited at Cambridge Crystallographic Data centre (CCDC number 2091399). This CIF file can be accessed free of cost from Cambridge Crystallographic Data Center via https://www.ccdc.cam.ac.uk/structures. The atomic coordinates have been imported from the final validated CIF to Crystal Explorer (17.5). The conformational protein structure is modeled and visualized using Discovery Studio Visualizer [26]
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