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Crystal structure and computational study of 1-hydroxy-3,6,7-trimethoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one (fuscaxanthone C)


Citation

Sim, Wei Chung and Kwong, Huey Chong and Ee, Gwendoline Cheng Lian and Mohamed Tahir, Mohamed Ibrahim (2026) Crystal structure and computational study of 1-hydroxy-3,6,7-trimethoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one (fuscaxanthone C). Acta Crystallographica Section E: Crystallographic Communications, 82. pp. 627-633. ISSN 2056-9890

Abstract

The title xanthone derivative, C26H30O6, extracted from the bark of Cratoxylum glaucum, adopts an almost planar fused ring system with a maximum deviation of 0.078 (1) Å. In the crystal, molecules are linked into inversion dimers by pairwise C - H...O interactions. These dimers are further linked into chains by C - H...π and C - O...π interactions. Computational chemistry revealed that the overall stabilization energy of the packing is dominated by dispersion energy. The conformations of related xanthones are also surveyed.


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Additional Metadata

Item Type: Article
Subject: Chemistry (all)
Subject: Materials Science (all)
Subject: Condensed Matter Physics
Divisions: Faculty of Science
DOI Number: https://doi.org/10.1107/S2056989026004792
Publisher: International Union of Crystallography
Keywords: C - H...π interaction; crystal structure; Hirshfeld surface analysis; ketone-O... π interaction; natural product; xanthone
Sustainable Development Goals (SDGs): SDG 3: Good Health and Well-being, SDG 15: Life on Land, SDG 9: Industry, Innovation and Infrastructure
Depositing User: Ms. Siti Radziah Mohamed@mahmod
Date Deposited: 06 Jul 2026 01:52
Last Modified: 06 Jul 2026 01:52
Altmetrics: http://www.altmetric.com/details.php?domain=psasir.upm.edu.my&doi=10.1107/S2056989026004792
URI: http://psasir.upm.edu.my/id/eprint/126854
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