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Information card for entry 4511287
Preview
| Coordinates | 4511287.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C28 H31 F3 N4 O6 |
|---|---|
| Calculated formula | C28 H31 F3 N4 O6 |
| SMILES | FC(F)(F)COc1c2c(n(C)c1C(=O)NC1CCN(CC1)C(=O)CO)cc(n(CC(=O)c1ccccc1)c2=O)CC |
| Title of publication | Solid Form Selection of Highly Solvating TAK-441 Exhibiting Solvate-Trapping Polymorphism |
| Authors of publication | Iwata, Kentaro; Kojima, Takashi; Ikeda, Yukihiro |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 7 |
| Pages of publication | 3335 |
| a | 11.623 ± 0.0002 Å |
| b | 18.7138 ± 0.0004 Å |
| c | 25.8604 ± 0.0005 Å |
| α | 90° |
| β | 100.62 ± 0.0007° |
| γ | 90° |
| Cell volume | 5528.56 ± 0.19 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for significantly intense reflections | 0.0581 |
| Weighted residual factors for all reflections included in the refinement | 0.1793 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4511287.cif |
| 179659 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/12. |
4511287.cif |
| 119032 | 2014-07-05 | cif/ Updating files of 4511286, 4511287, 4511288, 4511289, 4511290, 4511291, 4511292, 4511293 Original log message: Adding full bibliography for 4511286--4511293.cif. |
4511287.cif |
| 116368 | 2014-06-11 | cif/ Adding structures of 4511286, 4511287, 4511288, 4511289, 4511290, 4511291, 4511292, 4511293 via cif-deposit CGI script. |
4511287.cif |
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Users of the data should acknowledge the original authors of the
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