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Crystal structure of 2,5-di-hydroxy-terephthalic acid from powder diffraction data.

ABSTRACT: The crystal structure of anhydrous 2,5-dhy-droxy-terephthalic acid, C₈H₆O₆, was solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The published structure of 2,5-di-hydroxy-terephthalic acid dihydrate was also optimized. The carb-oxy-lic acid groups form strong hydrogen bonds, which form centrosymmetric rings with graph set R ² ₂(8). These hydrogen bonds link the mol-ecules into chains along [011]. There is an intra-molecular O-H⋯O hydrogen bond between the hydroxyl group and the carbonyl group of the carb-oxy-lic acid. The hydrogen bonding in the dihydrate is very different. Although the intra-molecular hy-droxy/carb-oxy-lic acid hydrogen bond is present, the water mol-ecule acts as an acceptor to the carb-oxy-lic acid and a donor to two other oxygen atoms. The carb-oxy-lic acid groups do not inter-act with each other directly.

SUBMITTER: Vegetabile JD

PROVIDER: S-EPMC9535832 | biostudies-literature | 2022 Oct

REPOSITORIES: biostudies-literature

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Crystal structure of 2,5-di-hydroxy-terephthalic acid from powder diffraction data.

Vegetabile Joshua D JD Kaduk James A JA

Acta crystallographica. Section E, Crystallographic communications 20220930 Pt 10

The crystal structure of anhydrous 2,5-dhy-droxy-terephthalic acid, C8H6O6, was solved and refined using laboratory X-ray powder diffraction data, and optimized using density functional techniques. The published structure of 2,5-di-hydroxy-terephthalic acid dihydrate was also optimized. The carb-oxy-lic acid groups form strong hydrogen bonds, which form centrosymmetric rings with graph set R 2 2(8). These hydrogen bonds link the mol-e ...[more]

PMID: 36250121

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Crystal structure and Hirshfeld surface analysis of 2,5-di-bromo-terephthalic acid ethyl-ene glycol monosolvate.

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2,5-Dibromo-terephthalic acid dihydrate.

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2,5-Dihy-droxy-terephthalic acid dihydrate.

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Crystal structure of (5R)-5-[(1S)-1,2-di-hydroxy-eth-yl]-4-meth-oxy-3-phenyl-2,5-di-hydro-furan-2-one.

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Crystal structure of 2,5-di-methyl-anilinium hydrogen maleate.

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