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Information card for entry 2242049
Preview
| Coordinates | 2242049.cif |
|---|---|
| Structure factors | 2242049.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>N</i>-{4-(3-Chloro-4-fluoroanilino)-7-[(tetrahydrofuran-3-yl)oxy]quinazolin-6-yl}-4-(dimethylamino)but-2-enamide‒acetonitrile‒water (2/1/8) |
|---|---|
| Formula | C49 H59.5 Cl2 F2 N10.5 O10 |
| Calculated formula | C49 H59.5 Cl2 F2 N10.5 O10 |
| Title of publication | A new solvate of afatinib, a specific inhibitor of the ErbB family of tyrosine kinases |
| Authors of publication | Zeller, Matthias; de Araujo, Gabriel Lima Barros; Parker, Trev; Singh Rai, Amrinder; Byrn, Stephen R. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 3 |
| Pages of publication | 417 - 422 |
| a | 26.2427 ± 0.0004 Å |
| b | 26.2427 ± 0.0004 Å |
| c | 15.1639 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 10443.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 90 |
| Hermann-Mauguin space group symbol | P 4 21 2 |
| Hall space group symbol | P 4ab 2ab |
| Residual factor for all reflections | 0.0749 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1072 |
| Weighted residual factors for all reflections included in the refinement | 0.1216 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192760 (current) | 2017-03-02 | cif/ hkl/ Adding structures of 2242049 via cif-deposit CGI script. |
2242049.cif 2242049.hkl |
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Users of the data should acknowledge the original authors of the
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