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Information card for entry 1558724
Preview
| Coordinates | 1558724.cif |
|---|---|
| Structure factors | 1558724.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3-(2,2-Dioxo-3,4-dihydrobenzo[<i>e</i>][1,2,3]oxathiazin-4-yl)-3-fluoro-1-phenylindolin-2-one |
|---|---|
| Formula | C21 H15 F N2 O4 S |
| Calculated formula | C21 H15 F N2 O4 S |
| Title of publication | 3-(2,2-Dioxo-3,4-dihydrobenzo[<i>e</i>][1,2,3]oxathiazin-4-yl)-3-fluoro-1-phenylindolin-2-one |
| Authors of publication | Wu, Mei-Fang; Chen, Ling-Yan; Li, Ya |
| Journal of publication | IUCrData |
| Year of publication | 2020 |
| Journal volume | 5 |
| Journal issue | 7 |
| Pages of publication | x201028 |
| a | 9.8726 ± 0.0004 Å |
| b | 15.8054 ± 0.0007 Å |
| c | 11.8345 ± 0.0004 Å |
| α | 90° |
| β | 94.679 ± 0.001° |
| γ | 90° |
| Cell volume | 1840.51 ± 0.13 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 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 | 0.0711 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.0928 |
| Weighted residual factors for all reflections included in the refinement | 0.1098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| 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. |
1558724.cif 1558724.hkl |
| 254734 | 2020-08-01 | cif/ hkl/ Adding structures of 1558724 via cif-deposit CGI script. |
1558724.cif 1558724.hkl |
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Users of the data should acknowledge the original authors of the
structural data.