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Information card for entry 2021968
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| Coordinates | 2021968.cif |
|---|---|
| Structure factors | 2021968.hkl |
| Original IUCr paper | HTML |
| Common name | Deferiprone |
|---|---|
| Chemical name | 3-Hydroxy-1,2-dimethylpyridin-4-one |
| Formula | C7 H9 N O2 |
| Calculated formula | C7 H9 N O2 |
| SMILES | C1(=C(C(=O)C=CN1C)O)C |
| Title of publication | Two novel polymorphic forms of iron-chelating agent deferiprone |
| Authors of publication | Rajendrakumar, Satyasree; Durga, Anuja Surampudi Venkata Sai; Nanubolu, Jagadeesh Babu; Balasubramanian, Sridhar |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 2 |
| Pages of publication | 193 - 200 |
| a | 7.185 ± 0.003 Å |
| b | 12.917 ± 0.006 Å |
| c | 13.697 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1271.2 ± 1 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0434 |
| Residual factor for significantly intense reflections | 0.0416 |
| Weighted residual factors for significantly intense reflections | 0.1149 |
| Weighted residual factors for all reflections included in the refinement | 0.1165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 247437 (current) | 2020-02-01 | cif/ hkl/ Adding structures of 2021968, 2021969, 2021970 via cif-deposit CGI script. |
2021968.cif 2021968.hkl |
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Users of the data should acknowledge the original authors of the
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