Information card for entry 2242954

Structure parameters

• Common name: Pyruvic acid
• Chemical name: 2-Oxopropanoic acid
• Formula: C3 H4 O3
• Calculated formula: C3 H4 O3
• SMILES: OC(=O)C(=O)C
• Title of publication: Crystal structure of zymonic acid and a redetermination of its precursor, pyruvic acid
• Authors of publication: Heger, Dominik; Eugene, Alexis J.; Parkin, Sean R.; Guzman, Marcelo I.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 858 - 862
• a: 10.7486 ± 0.0003 Å
• b: 5.1925 ± 0.0002 Å
• c: 6.8302 ± 0.0002 Å
• α: 90°
• β: 99.063 ± 0.001°
• γ: 90°
• Cell volume: 376.45 ± 0.02 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes