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Information card for entry 4508968
Preview
| Coordinates | 4508968.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H13 F3 N4 O |
|---|---|
| Calculated formula | C20 H13 F3 N4 O |
| SMILES | FC(F)(F)c1ccc(cc1)c1ncnc(Oc2cccc3ccc(nc23)N)c1 |
| Title of publication | Drug Substance and Former Structure Property Relationships in 15 Diverse Pharmaceutical Co-Crystals |
| Authors of publication | Stanton, Mary K.; Tufekcic, Sunita; Morgan, Carrie; Bak, Annette |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 3 |
| Pages of publication | 1344 |
| a | 10.269 ± 0.002 Å |
| b | 13.135 ± 0.003 Å |
| c | 13.325 ± 0.003 Å |
| α | 107.245 ± 0.003° |
| β | 98.368 ± 0.004° |
| γ | 91.498 ± 0.004° |
| Cell volume | 1693.7 ± 0.6 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 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 | 0.1242 |
| Residual factor for significantly intense reflections | 0.0834 |
| Weighted residual factors for significantly intense reflections | 0.2544 |
| Weighted residual factors for all reflections included in the refinement | 0.2817 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508968.cif |
| 179625 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/89. |
4508968.cif |
| 97054 | 2014-01-29 | cif/ Adding structures of 4508968 via cif-deposit CGI script. |
4508968.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.