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Information card for entry 2023210
Preview
| Coordinates | 2023210.cif |
|---|---|
| Structure factors | 2023210.hkl |
| Original IUCr paper | HTML |
| Chemical name | (3<i>R</i>)-3-Cyclopentyl-3-[4-(7<i>H</i>-pyrrolo[2,3-<i>d</i>]pyrimidin-4-yl)-1<i>H</i>-pyrazol-1-yl]propanenitrile dihydrate |
|---|---|
| Formula | C17 H22 N6 O2 |
| Calculated formula | C17 H22 N6 O2 |
| Title of publication | Comparison of the crystal structures of the JAK1/2 inhibitor ruxolitinib and its hydrate and phosphate |
| Authors of publication | Peng, Ziyu; Ye, Long |
| Journal of publication | Acta Crystallographica Section C Structural Chemistry |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 8 |
| a | 9.9563 ± 0.0007 Å |
| b | 15.1596 ± 0.001 Å |
| c | 23.6491 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3569.4 ± 0.4 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0487 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1311 |
| Weighted residual factors for all reflections included in the refinement | 0.1323 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 293536 (current) | 2024-07-25 | cif/ hkl/ Adding structures of 2023209, 2023210, 2023211 via cif-deposit CGI script. |
2023210.cif 2023210.hkl |
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Users of the data should acknowledge the original authors of the
structural data.