K. Kumara, F. H. Al-Ostoot, Y. H. Mohammed
Apr 1, 2019
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Chemical Data Collections
Abstract
Abstract Pyridine derivatives with different heterocyclic nucleus have shown potent pharmacological properties as a part from the previously marketed drugs. The title compound, ethyl 2-[5-nitro-2-oxopyridine-1(2H)-yl] acetate has been synthesized, characterized by NMR, mass spectroscopy and the molecular structure was confirmed by single crystal X-ray diffraction studies. The crystal structure is stabilized by C H···O inter and intramolecular hydrogen bond interactions apart from the cycle stacking and N O···π interactions. The structure exhibits R22(8) and R22(10) supramolecular architecture. Hirshfeld surface analysis revealed that the O…H (45.0%) interactions has the major contribution to the molecular surface. From the 3D molecular energy frameworks the lattice energy of the compound is found to be -266.2 kJ mol−1. The electronic properties of the compound were quantified using quantum chemical computations by density functional theory calculations. Further, the Mulliken atomic charges were estimated, molecular electrostatic potential map was plotted to identify the chemical reactive sites.