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Information card for entry 2242863
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| Coordinates | 2242863.cif |
|---|---|
| Structure factors | 2242863.hkl |
| Original IUCr paper | HTML |
| Common name | Idelalisib t-BuOH monosolvate dihydrate |
|---|---|
| Chemical name | 5-Fluoro-3-phenyl-2-[(1<i>S</i>)-1-(9<i>H</i>-purin-6-ylamino)propyl]quinazolin-4(3<i>H</i>)-one <i>tert</i>-butanol monosolvate dihydrate |
| Formula | C26 H32 F N7 O4 |
| Calculated formula | C26 H32 F N7 O4 |
| SMILES | n1(c(=O)c2c(nc1[C@@H](Nc1ncnc3[nH]cnc13)CC)cccc2F)c1ccccc1.C(C)(C)(C)O.O.O |
| Title of publication | Crystal structure of idelalisib <i>tert</i>-butanol monosolvate dihydrate |
| Authors of publication | Nerdinger, Sven; Stefinovic, Marijan; Richter, Frank; Olma, Jacek; Brysz, Michal; Walker, Tracy; Kahlenberg, Volker; Gelbrich, Thomas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| Pages of publication | 414 - 417 |
| a | 21.3758 ± 0.0006 Å |
| b | 9.2781 ± 0.0003 Å |
| c | 13.9722 ± 0.0005 Å |
| α | 90° |
| β | 102.654 ± 0.003° |
| γ | 90° |
| Cell volume | 2703.75 ± 0.15 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0429 |
| Residual factor for significantly intense reflections | 0.0388 |
| Weighted residual factors for significantly intense reflections | 0.095 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213918 (current) | 2019-03-01 | cif/ hkl/ Adding structures of 2242863 via cif-deposit CGI script. |
2242863.cif 2242863.hkl |
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Users of the data should acknowledge the original authors of the
structural data.