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Information card for entry 2242954
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| Coordinates | 2242954.cif |
|---|---|
| Structure factors | 2242954.hkl |
| Original IUCr paper | HTML |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215528 (current) | 2019-05-25 | cif/ hkl/ Adding structures of 2242954, 2242955 via cif-deposit CGI script. |
2242954.cif 2242954.hkl |
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Users of the data should acknowledge the original authors of the
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