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Information card for entry 2108471
Preview
| Coordinates | 2108471.cif |
|---|---|
| Structure factors | 2108471.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H24 N2 O7 S |
|---|---|
| Calculated formula | C22 H24 N2 O7 S |
| SMILES | S(=O)(=O)(C[C@@H](N1C(=O)c2c(NC(=O)C)cccc2C1=O)c1ccc(OC)c(OCC)c1)C |
| Title of publication | Understanding the formation of apremilast cocrystals |
| Authors of publication | Dudek, Marta K.; Wielgus, Ewelina; Paluch, Piotr; Śniechowska, Justyna; Kostrzewa, Maciej; Day, Graeme M.; Bujacz, Grzegorz D.; Potrzebowski, Marek J. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 5 |
| a | 8.71353 ± 0.00013 Å |
| b | 29.496 ± 0.0006 Å |
| c | 17.6717 ± 0.0002 Å |
| α | 90° |
| β | 97.937 ± 0.0014° |
| γ | 90° |
| Cell volume | 4498.37 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0554 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1097 |
| Weighted residual factors for all reflections included in the refinement | 0.1187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301802 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure. |
2108471.cif 2108471.hkl |
| 218152 | 2019-09-11 | cif/ hkl/ Adding structures of 2108471, 2108472, 2108473, 2108474, 2108475 via cif-deposit CGI script. |
2108471.cif 2108471.hkl |
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Users of the data should acknowledge the original authors of the
structural data.