Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2021969
Preview
| Coordinates | 2021969.cif |
|---|---|
| Structure factors | 2021969.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 | 6.4847 ± 0.0001 Å |
| b | 13.6853 ± 0.0003 Å |
| c | 7.1462 ± 0.0001 Å |
| α | 90° |
| β | 95.6583 ± 0.0008° |
| γ | 90° |
| Cell volume | 631.1 ± 0.019 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0462 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.1006 |
| Weighted residual factors for all reflections included in the refinement | 0.1046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| 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. |
2021969.cif 2021969.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.