Abstract
Anhydrous 3,4,5-trihydroxybenzoic acid, C7H6O5, is essentially planar, with its non-H atoms exhibiting mean and maximum deviations from coplanarity of 0.014 and 0.0377 (5) Å, respectively. The C—C—C—OH torsion angle about the bond linking the carboxyl group to the benzene ring is −0.33 (10)°. In the crystal, the –COOH groups form centrosymmetric hydrogen-bonded cyclic dimers [graph set R 2 2(8)] and the phenolic –OH groups participate in both intra- and intermolecular hydrogen bonds, forming a three-dimensional network structure.
Highlights
Anhydrous 3,4,5-trihydroxybenzoic acid, C7H6O5, is essentially planar, with its non-H atoms exhibiting mean and maximum deviations from coplanarity of 0.014 and
H atoms treated by a mixture of independent and constrained refinement max = 0.62 e Å3
Symmetry codes: (i) −x+1, −y+2, −z+1; (ii) −x+1/2, y−1/2, −z+1/2; (iii) x, −y+1, z+1/2
Summary
Refinement a National Center for Natural Products Research, RIPS, School of Pharmacy, University of Mississippi, University, MS 38677, USA, bDepartment of Pharmacognosy, RIPS, School of Pharmacy, University of Mississippi, University, MS 38677, USA, and cDepartment of Chemistry, Louisiana State University, Baton. H atoms treated by a mixture of independent and constrained refinement max = 0.62 e Å3. Key indicators: single-crystal X-ray study; T = 90 K; mean (C–C) = 0.001 Å; R factor =. 0.034; wR factor = 0.103; data-to-parameter ratio = 21.9. Anhydrous 3,4,5-trihydroxybenzoic acid, C7H6O5, is essentially planar, with its non-H atoms exhibiting mean and maximum deviations from coplanarity of 0.014 and. The C—C—C—OH torsion angle about the bond linking the carboxyl group to the benzene ring is 0.33 (10). The –COOH groups form centrosymmetric hydrogen-bonded cyclic dimers [graph set. R22(8)] and the phenolic –OH groups participate in both intraand intermolecular hydrogen bonds, forming a three-dimensional network structure
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