Synthesis, characterization, crystal structure and Hirshfeld surface analysis of ethyl 2-(2-oxo-2H-chromen-4-yloxy) acetate

Jyothi, Mahima and Naveen, S. and Zabiulla and Mohammed, Yasser H. E. and Lokanath, N. K. and Khanum, Shaukath Ara (2017) Synthesis, characterization, crystal structure and Hirshfeld surface analysis of ethyl 2-(2-oxo-2H-chromen-4-yloxy) acetate. Chemical Data Collections, 9-10. 1 - 10. ISSN 2405-8300

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Official URL: https://doi.org/10.1016/j.cdc.2017.02.004

Abstract

The title compound ethyl 2-(2-oxo-2H-chromen-4-yloxy) acetate has been synthesized and characterized by NMR, IR and mass spectral studies, and finally the structure was confirmed by single crystal X-ray diffraction studies. The title compound C13H12O5 crystallizes in the orthorhombic space group P212121 with a single molecule in the asymmetric unit and the unit cell parameters, a = 5.1037(7) Å, b = 7.9867(10) Å, c = 28.300(4) Å, and Z= 4. The crystal structure of the title compound exhibit several C–H •••O intermolecular interactions resulting in a three dimensional architecture. Further, the Hirshfeld surface analysis reveals the nature of intermolecular contacts. The fingerprint plot provides the information about the percentage contribution which clearly states that H…H (37.4) bonding appears to be a major contributor in the crystal packing, whereas the O…H (33.2), C…H (20.2) from the intermolecular contacts to the surface.

Item Type: Article
Uncontrolled Keywords: 4-hydroxycoumarin, Eaton's reagent, X-ray diffraction, Hirshfeld surface analysis, Fingerprint plots
Subjects: C Chemical Science > Chemistry
Divisions: Department of > Chemistry
Depositing User: MUL SWAPNA user
Date Deposited: 06 Jun 2019 10:30
Last Modified: 28 Jun 2019 09:33
URI: http://eprints.uni-mysore.ac.in/id/eprint/2690

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