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4-Carb-oxy-pyridin-1-ium 2,4,5-tri-carb-oxy-benzoate monohydrate.

ABSTRACT: The title hydrated salt, C6H6NO2 (+)·C10H5O8 (-)·H2O, was isolated from the 1:1 cocrystallization of benzene-1,2,4,5-tetra-carb-oxy-lic acid and isonicotinic acid in ethanol solution. In the crystal, the cation is close to planar [r.m.s. deviation = 0.085?Å for the nine fitted atoms; the C-C-C-O(carbon-yl) torsion angle = -8.7?(4)°], but twists are evident in the anion, with all but the carb-oxy-lic acid group diagonally opposite the carboxyl-ate group being significantly twisted out of the plane of the benzene ring [C-C-C-O(carbon-yl) torsion angles = -118.1?(2), -157.6?(2), 4.3?(3) and 77.3?(3)°]. In the crystal, the ions and water mol-ecules are consolidated into a three-dimensional architecture by O-H?O and N-H?O hydrogen bonding along with C-H?O inter-actions.

SUBMITTER: Arman HD

PROVIDER: S-EPMC3770392 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature

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4-Carb-oxy-pyridin-1-ium 2,4,5-tri-carb-oxy-benzoate monohydrate.

Arman Hadi D HD Tiekink Edward R T ER

Acta crystallographica. Section E, Structure reports online 20130619 Pt 7

The title hydrated salt, C6H6NO2 (+)·C10H5O8 (-)·H2O, was isolated from the 1:1 cocrystallization of benzene-1,2,4,5-tetra-carb-oxy-lic acid and isonicotinic acid in ethanol solution. In the crystal, the cation is close to planar [r.m.s. deviation = 0.085 Å for the nine fitted atoms; the C-C-C-O(carbon-yl) torsion angle = -8.7 (4)°], but twists are evident in the anion, with all but the carb-oxy-lic acid group diagonally opposite the carboxyl-ate group being significantly twisted out of the plan ...[more]

PMID: 24046677

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