Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry and Computational Chemistry


Ethyl-8-ethoxy-2-oxo-2H-chromene-3-carboxylate: Synthesis, characterization, crystal and molecular structure and Hirshfeld surface analysis

Author(s): V. B. Nagaveni, S. Naveen, T. O. Shrungesh Kumar, M. N. Kumara, K. M. Mahadevan and N. K. Lokanath

The title compound ethyl-8-ethoxy-2-oxo-2H-chromene-3-carboxylate has been synthesized by Knoevenagel condensation reaction. The product obtained was characterized by IR, 1H NMR, MS spectral analysis and finally the crystal and molecular structure was determined by single crystal X-ray diffraction studies. The compound crystallizes in the monoclinic crystal system, in P21/n space group with unit cell parameters a = 7.5355(6) Å, b = 17.9307(14) Å , c = 9.9423(8) Å, β = 100.974(3)º, Z = 4, V = 1318.81(18) Å3. The structure exhibits an intermolecular hydrogen bond of the type C-H…O. Hirshfeld analysis was carried out in order to understand the packing pattern and intermolecular interactions. Further, the Hirshfeld analysis demonstrates the predominant participation of the carbonyl-O atom as the hydrogen bond acceptor.

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