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Information card for entry 2242158
Preview
| Coordinates | 2242158.cif |
|---|---|
| Structure factors | 2242158.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>S</i>)-4-Acetamido-2-[1-(3-ethoxy-4-methoxyphenyl)-2-(methylsulfonyl)ethyl]isoindoline-1,3-dione ethanol hemisolvate hemihydrate |
|---|---|
| Formula | C23 H28 N2 O8 S |
| Calculated formula | C23 H28 N2 O8 S |
| Title of publication | Crystal structure of an apremilast ethanol hemisolvate hemihydrate solvatomorph |
| Authors of publication | Wu, Yun-Deng; Liu, Xiao-Hong; Xu, Jian; Zhang, Si-Han; Shen, Kun; Sun, Ling; He, Yong-Mei; Ma, Yan; Zhang, Ai-Hua |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 821 - 824 |
| a | 12.9905 ± 0.0018 Å |
| b | 12.9905 ± 0.0018 Å |
| c | 29.942 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5052.8 ± 1.4 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 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 | 0.1141 |
| Residual factor for significantly intense reflections | 0.0661 |
| Weighted residual factors for significantly intense reflections | 0.1545 |
| Weighted residual factors for all reflections included in the refinement | 0.1831 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199131 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2242158 via cif-deposit CGI script. |
2242158.cif 2242158.hkl |
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Users of the data should acknowledge the original authors of the
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