European Journal of Chemistry

Crystal structures, computational studies, and Hirshfeld surface analysis on 7-hydroxy-4-methyl-2H-chromen-2-one and 7-hydroxy-4-methyl-8-nitro-2H-chromen-2-one

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Published: Sep 30, 2025
DOI: https://doi.org/10.5155/eurjchem.16.3.275-286.2674
Keywords:
Crystal, Coumarin, Monoclinic, Computation, Orthorhombic, Hirshfeld surface analysis
Section
Research Article
Issue
Vol. 16 No. 3 (2025): September 2025
Dates
Received 2025-02-15
Accepted 2025-06-15
Published 2025-09-30
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Main Article Content

Felix Odame
Department of Basic Sciences, School of Basics and Biomedical Sciences University of Health and Allied Sciences, PMB 31, Ho, Ghana
https://orcid.org/0000-0001-7651-8816
Nathaniel Owusu Boadi
Department of Chemistry, Kwame Nkrumah University of Science and Technology, Kumasi, Ghana
https://orcid.org/0000-0003-2673-7011
Salifu Nanga
Department of Basic Sciences, School of Basics and Biomedical Sciences University of Health and Allied Sciences, PMB 31, Ho, Ghana
https://orcid.org/0000-0002-3712-5013
Albert Aniagyei
Department of Basic Sciences, School of Basics and Biomedical Sciences University of Health and Allied Sciences, PMB 31, Ho, Ghana
https://orcid.org/0000-0002-9699-9300
Eric Hosten
Department of Chemistry, Nelson Mandela University, PO Box 77000, Gqeberha 6031, South Africa
https://orcid.org/0000-0003-4173-2550

Abstract

7-Hydroxy-4-methyl-2H-chromen-2-one and 7-hydroxy-4-methyl-8-nitro-2H-chromen-2-one have been synthesized. The compounds have been characterized using IR, NMR, GC-MS, and elemental analysis. The single-crystal X-ray structure of the compounds showed that compound 1 was crystallized in the orthorhombic space group P212121 while compound 2 crystalized in the monoclinic space group P21/c. A comparison of the computed and experimental bond lengths and bond angles showed good agreement among the data. A Hirshfeld surface analysis showed that the H∙∙∙O/O∙∙∙H interaction was the most prominent molecular interaction for both compound 1 H∙∙∙O/O∙∙∙H (34.4%) and compound 2 H∙∙∙O/O∙∙∙H (48.6%).


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Odame, F.; Boadi, N. O.; Nanga, S.; Aniagyei, A.; Hosten, E. Crystal Structures, Computational Studies, and Hirshfeld Surface Analysis on 7-Hydroxy-4-Methyl-2H-Chromen-2-One and 7-Hydroxy-4-Methyl-8-Nitro-2H-Chromen-2-One. Eur. J. Chem. 2025, 16, 275-286.

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Supporting Agencies

The Centre for High Performance Computing in South Africa for the use of their computing resources (CHEM1261), South Africa.
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