Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108474
Preview
| Coordinates | 2108474.cif |
|---|---|
| Structure factors | 2108474.hkl |
| Original paper (by DOI) | HTML |
| Formula | C23.5 H25 N3 O7.5 S |
|---|---|
| Calculated formula | C23.5 H27 N3 O7.5 S |
| 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 | 12.85808 ± 0.00014 Å |
| b | 12.85808 ± 0.00014 Å |
| c | 29.5715 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4889.06 ± 0.1 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 92 |
| Hermann-Mauguin space group symbol | P 41 21 2 |
| Hall space group symbol | P 4abw 2nw |
| Residual factor for all reflections | 0.0638 |
| Residual factor for significantly intense reflections | 0.0629 |
| Weighted residual factors for significantly intense reflections | 0.1775 |
| Weighted residual factors for all reflections included in the refinement | 0.179 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 218152 (current) | 2019-09-11 | cif/ hkl/ Adding structures of 2108471, 2108472, 2108473, 2108474, 2108475 via cif-deposit CGI script. |
2108474.cif 2108474.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.