The structure of the antioxidant 2,3,4-trihydroxybenzoic acid dihydrate

Sharp, Andrew J.; Prior, Timothy J.

Abstract

The structure of 2,3,4-trihydroxybenzoic acid dihydrate has been determined at 120 K from a twinned crystal. The compound crystallizes in the centrosymmetric space group P1̄ with Z = 2 and unit cell parameters a = 6.6165(14), b = 7.2341(14), c = 9.716(2) Å , α = 75.632(16), β = 76.818(17), γ = 77.520(16)°. There is extensive hydrogen bonding within the structure and evidence for intermolecular π-π interactions between parallel aromatic rings. The compound does not display the familiar carboxylic acid hydrogen-bonded dimer found in many similar compounds. The 2,3,4-trihydroxybenzoic acid molecules are however arranged in a head-to-tail chain and linked through two water molecules in an unusual intermolecular hydrogen bonding motif. © Springer Science+Business Media, LLC 2010.

Citation

Sharp, A. J., & Prior, T. J. (2010). The structure of the antioxidant 2,3,4-trihydroxybenzoic acid dihydrate. Journal of chemical crystallography, 40(7), 630-633. https://doi.org/10.1007/s10870-010-9708-8

• Journal Article Type: Article
• Acceptance Date: Jan 16, 2010
• Online Publication Date: Feb 2, 2010
• Publication Date: 2010-07
• Journal: JOURNAL OF CHEMICAL CRYSTALLOGRAPHY
• Print ISSN: 1074-1542
• Publisher: Springer Verlag
• Peer Reviewed: Peer Reviewed
• Volume: 40
• Issue: 7
• Pages: 630-633
• DOI: https://doi.org/10.1007/s10870-010-9708-8
• Keywords: Spectroscopy; Structural Biology; Condensed Matter Physics
• Public URL: https://hull-repository.worktribe.com/output/391650