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

The structure of 2-(((6-methoxypyridin-3-yl)imino)methyl)phenol (MPIMP) (C 13 H 12 N 2 O 2 ) has been determined by X-ray diffraction methods. It crystallizes in the tetragonal crystal system with space group P4 2 /n and unit cell dimensions a = 14.2958(3) Å, b = 14.2958(3) Å, c = 11.0179(3) Å, V = 2251.73(12) Å 3 , Z = 8. The structure has been refined by full-matrix least square procedure to a final R-value of 0.0518(wR 2 = 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.

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How to Cite This Article

M. Singh. 2021. \u201cSynthesis, Crystal Structure, Hirshfeld Surface, Energy Framework and Molecular Docking of 2-(((6-Methoxy pyridin-3-yl)imino)methyl)Phenol\u201d. Global Journal of Science Frontier Research - B: Chemistry GJSFR-B Volume 21 (GJSFR Volume 21 Issue B2).

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GJSFR Volume 21 Issue B2

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Crossref Journal DOI 10.17406/GJSFR

Print ISSN 0975-5896

e-ISSN 2249-4626

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GJSFR-B Classification FOR Code: 260101

Submission ReceivedJune 15, 2021
Peer Review Double Blind
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Accepted July 15, 2021
Published July 26, 2021

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