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Information card for entry 2242976
Preview
| Coordinates | 2242976.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Pirfenidone |
|---|---|
| Chemical name | 5-Methyl-1-phenylpyridin-2(1<i>H</i>)-one |
| Formula | C12 H11 N O |
| Calculated formula | C12 H11 N O |
| SMILES | n1(c(=O)ccc(c1)C)c1ccccc1 |
| Title of publication | Crystal structure of pirfenidone (5-methyl-1-phenyl-1<i>H</i>-pyridin-2-one): an active pharmaceutical ingredient (API) |
| Authors of publication | Barbero, Mauro; Mossotti, Matteo; Sironi, Angelo; Giovenzana, Giovanni Battista; Colombo, Valentina |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 7 |
| Pages of publication | 984 - 986 |
| a | 6.2525 ± 0.0008 Å |
| b | 7.797 ± 0.001 Å |
| c | 10.281 ± 0.0013 Å |
| α | 90° |
| β | 104.744 ± 0.002° |
| γ | 90° |
| Cell volume | 484.7 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0446 |
| Residual factor for significantly intense reflections | 0.037 |
| Weighted residual factors for significantly intense reflections | 0.0902 |
| Weighted residual factors for all reflections included in the refinement | 0.0954 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 215868 (current) | 2019-06-12 | cif/ Adding structures of 2242976 via cif-deposit CGI script. |
2242976.cif |
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