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Information card for entry 2023209
Preview
| Coordinates | 2023209.cif |
|---|---|
| Structure factors | 2023209.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 |
|---|---|
| Formula | C17 H18 N6 |
| Calculated formula | C17 H18 N6 |
| 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 | 8.711 ± 0.0002 Å |
| b | 19.5857 ± 0.0004 Å |
| c | 18.9372 ± 0.0004 Å |
| α | 90° |
| β | 90.857 ± 0.001° |
| γ | 90° |
| Cell volume | 3230.53 ± 0.12 Å3 |
| Cell temperature | 296 K |
| Ambient diffraction temperature | 296 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0473 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1208 |
| Weighted residual factors for all reflections included in the refinement | 0.1245 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| 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. |
2023209.cif 2023209.hkl |
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Users of the data should acknowledge the original authors of the
structural data.