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Information card for entry 1551758
Preview
| Coordinates | 1551758.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H13 F3 N2 O4 |
|---|---|
| Calculated formula | C21 H13 F3 N2 O4 |
| SMILES | FC(F)(F)c1cccc(Nc2ncccc2C(=O)OC2OC(=O)c3c2cccc3)c1 |
| Title of publication | Crystal Structure of Talniflumate |
| Authors of publication | HU, Xiurong; GU, Jianming; QIAN, Jingjing; WU, Suxiang |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2010 |
| Journal volume | 26 |
| Pages of publication | 57 |
| a | 17.5232 ± 0.0013 Å |
| b | 7.9269 ± 0.0005 Å |
| c | 13.6707 ± 0.0009 Å |
| α | 90° |
| β | 107.07 ± 0.002° |
| γ | 90° |
| Cell volume | 1815.3 ± 0.2 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 1 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 all reflections | 0.0995 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1306 |
| Weighted residual factors for all reflections included in the refinement | 0.162 |
| 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 | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551758.cif |
| 216370 | 2019-06-20 | cif/ Adding structures of 1551758 via cif-deposit CGI script. |
1551758.cif |
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Users of the data should acknowledge the original authors of the
structural data.