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Information card for entry 2020431
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| Coordinates | 2020431.cif |
|---|---|
| Structure factors | 2020431.hkl |
| Original IUCr paper | HTML |
| Common name | Regorafenib monohydrate |
|---|---|
| Chemical name | 4-[4-({[4-Chloro-3-(trifluoromethy)phenyl]carbamoyl}amino)-3-fluorophenoxy]-1-methylpyridine-2-carboxamide monohydrate |
| Formula | C21 H17 Cl F4 N4 O4 |
| Calculated formula | C21 H17 Cl F4 N4 O4 |
| SMILES | c1(cc(c(cc1)Cl)C(F)(F)F)NC(=O)Nc1c(cc(cc1)Oc1ccnc(c1)C(=O)NC)F.O |
| Title of publication | Comparison of the crystal structures of the potent anticancer and anti-angiogenic agent regorafenib and its monohydrate |
| Authors of publication | Sun, Meng-Ying; Wu, Su-Xiang; Zhou, Xin-Bo; Gu, Jian-Ming; Hu, Xiu-Rong |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 291 - 296 |
| a | 4.7783 ± 0.0002 Å |
| b | 21.9538 ± 0.0009 Å |
| c | 20.5581 ± 0.0008 Å |
| α | 90° |
| β | 92.341 ± 0.001° |
| γ | 90° |
| Cell volume | 2154.78 ± 0.15 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0737 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1201 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182538 (current) | 2016-05-04 | cif/ Updating files of 2020430, 2020431 Original log message: Adding full bibliography for 2020430--2020431.cif. |
2020431.cif 2020431.hkl |
| 181874 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020431.cif 2020431.hkl |
| 178108 | 2016-03-11 | cif/ hkl/ Adding structures of 2020430, 2020431 via cif-deposit CGI script. |
2020431.cif 2020431.hkl |
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Users of the data should acknowledge the original authors of the
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