Synthesis, crystal structure studies and hirshfeld surface analysis of 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one

Vagish, C. and Karthik Kumara and Lokanath, K. N. and Ajay Kumar, K. (2018) Synthesis, crystal structure studies and hirshfeld surface analysis of 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one. Chemical Data Collections, 15-16. 134 - 142.

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The title compound 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one, a coumarin derivative was synthesized and characterized by using spectroscopic tools such as mass spectra, NMR (1H and 13C) and finally the structure was confirmed by the single crystal X-ray diffraction studies. The title compound (C10H7ClO3) crystallized in the monoclinic crystal system, with the space group P21/n. The cell parameters were confirmed by both powder and single crystal X-ray diffraction studies. The molecule is planar with all the substituents at the same plane of the coumarin moiety. The crystal and molecular structure of the title compound is stabilized by inter molecular OH⋯O and CH⋯O hydrogen bonds. The structure also exhibits CCl⋯Cg halogen bond interactions and π⋯π stacking interactions, which contributes to the crystal packing. Further, Hirshfeld surface analysis was carried out to understand the intermolecular interactions along with their graphical visualization through 2D fingerprint plots.

Item Type: Article
Uncontrolled Keywords: Crystal structure, X-ray diffraction, Hirshfeld surface analysis, Fingerprint plots, ⋯ interactions
Subjects: D Physical Science > Physics
Divisions: Department of > Physics
Yuvaraj college > Chemistry
Depositing User: manjula User
Date Deposited: 25 Jul 2019 05:42
Last Modified: 23 Dec 2020 05:53

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