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Information card for entry 2006584
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| Coordinates | 2006584.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C9 H8 O3 |
|---|---|
| Calculated formula | C9 H8 O3 |
| SMILES | OC(=C\c1ccccc1)/C(=O)O |
| Title of publication | Phenylpyruvic Acid |
| Authors of publication | Okabe, Nobuo; Inubushi, Chika |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1997 |
| Journal volume | 53 |
| Journal issue | 10 |
| Pages of publication | 1449 - 1450 |
| a | 7.489 ± 0.001 Å |
| b | 5.534 ± 0.004 Å |
| c | 18.722 ± 0.002 Å |
| α | 90° |
| β | 91.3 ± 0.03° |
| γ | 90° |
| Cell volume | 775.7 ± 0.6 Å3 |
| Cell temperature | 296 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.07 |
| Goodness-of-fit parameter for significantly intense reflections | 2.16 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
Version history
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Users of the data should acknowledge the original authors of the
structural data.