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Information card for entry 2022895
Preview
| Coordinates | 2022895.cif |
|---|---|
| Structure factors | 2022895.hkl |
| Original IUCr paper | HTML |
| Common name | Deferiprone - Resorcinol (1:1) cocrystal |
|---|---|
| Formula | C13 H15 N O4 |
| Calculated formula | C13 H15 N O4 |
| SMILES | C1(=C(C(C=CN1C)=O)O)C.c1(cc(ccc1)O)O |
| Title of publication | Strategic synthon approach in obtaining cocrystals and cocrystal polymorphs of a high-Z′ system deferiprone – an anti-thalassemia drug |
| Authors of publication | Rajendrakumar, Satyasree; Surampudi Venkata Sai Durga, Anuja; Balasubramanian, Sridhar |
| Journal of publication | Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 6 |
| Pages of publication | 946 - 964 |
| a | 7.13393 ± 0.00008 Å |
| b | 18.2199 ± 0.0002 Å |
| c | 9.1517 ± 0.0001 Å |
| α | 90° |
| β | 95.4213 ± 0.0004° |
| γ | 90° |
| Cell volume | 1184.21 ± 0.02 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0375 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1053 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286864 (current) | 2023-10-10 | cif/ hkl/ Adding structures of 2022888, 2022889, 2022890, 2022891, 2022892, 2022893, 2022894, 2022895, 2022896, 2022897, 2022898, 2022899 via cif-deposit CGI script. |
2022895.cif 2022895.hkl |
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Users of the data should acknowledge the original authors of the
structural data.