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Information card for entry 1554757
Preview
| Coordinates | 1554757.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H11 F5 N2 O2 |
|---|---|
| Calculated formula | C19 H11 F5 N2 O2 |
| SMILES | Fc1c(NC(=O)c2c(Oc3cc(ccc3)C(F)(F)F)nccc2)ccc(F)c1 |
| Title of publication | Innate pharmacophore assisted selective C–H functionalization to therapeutically important nicotinamides |
| Authors of publication | Song, Zehua; Wang, Guotong; Li, Wei; Li, Shengkun |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 1613 |
| a | 12.1293 ± 0.0006 Å |
| b | 8.5068 ± 0.0004 Å |
| c | 15.8667 ± 0.0009 Å |
| α | 90° |
| β | 92.925 ± 0.005° |
| γ | 90° |
| Cell volume | 1635.02 ± 0.15 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 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 | 0.0718 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.1188 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation probe | x-ray |
| 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. |
1554757.cif |
| 238105 | 2019-11-24 | cif/ Adding structures of 1554757, 1554758, 1554759, 1554760, 1554761, 1554762, 1554763 via cif-deposit CGI script. |
1554757.cif |
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Users of the data should acknowledge the original authors of the
structural data.