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Information card for entry 2312319
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| Coordinates | 2312319.cif |
|---|---|
| Structure factors | 2312319.hkl |
| Original IUCr paper | HTML |
| Common name | BI-3812, pentahydrate |
|---|---|
| Chemical name | 1-(5-chloro-4-((8-methoxy-1-methyl-3-(2-(methylamino)-2-oxoethoxy)-2-oxo-1,2-dihydroquinolin-6-yl)amino)pyrimidin-2-yl)-N,N-dimethylpiperidine-4-carboxamide |
| Formula | C26 H42 Cl N7 O10 |
| Calculated formula | C26 H42 Cl N7 O10 |
| Title of publication | Molecular replacement for small-molecule crystal structure determination from X-ray and electron diffraction data with reduced resolution. |
| Authors of publication | Gorelik, Tatiana E.; Lukat, Peer; Kleeberg, Christian; Blankenfeldt, Wulf; Mueller, Rolf |
| Journal of publication | Acta crystallographica. Section A, Foundations and advances |
| Year of publication | 2023 |
| Journal volume | 79 |
| Journal issue | Pt 6 |
| Pages of publication | 504 - 514 |
| a | 8.948 ± 0.002 Å |
| b | 12.19 ± 0.002 Å |
| c | 14.881 ± 0.002 Å |
| α | 83.865 ± 0.002° |
| β | 75.6 ± 0.003° |
| γ | 80.454 ± 0.004° |
| Cell volume | 1546.7 ± 0.5 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0433 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.61992 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288122 (current) | 2023-12-07 | cif/ Updating files of 2312319, 2312320 Original log message: Adding full bibliography for 2312319--2312320.cif. |
2312319.cif 2312319.hkl |
| 287069 | 2023-10-21 | cif/ hkl/ Adding structures of 2312319, 2312320 via cif-deposit CGI script. |
2312319.cif 2312319.hkl |
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Users of the data should acknowledge the original authors of the
structural data.