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Information card for entry 1554763
Preview
| Coordinates | 1554763.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C29 H19 F6 N3 O4 |
|---|---|
| Calculated formula | C29 H19 F6 N3 O4 |
| SMILES | FC(F)(F)c1ccc(Oc2c(c(Oc3ccc(cc3)C(F)(F)F)ncc2)C(=O)Nc2c(C3=NCCO3)cccc2)cc1 |
| 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 | 15.9357 ± 0.0008 Å |
| b | 13.7866 ± 0.0008 Å |
| c | 11.8725 ± 0.0007 Å |
| α | 90° |
| β | 93.908 ± 0.005° |
| γ | 90° |
| Cell volume | 2602.3 ± 0.3 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 | 0.0902 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.15 |
| Weighted residual factors for all reflections included in the refinement | 0.1664 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| 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. |
1554763.cif |
| 238105 | 2019-11-24 | cif/ Adding structures of 1554757, 1554758, 1554759, 1554760, 1554761, 1554762, 1554763 via cif-deposit CGI script. |
1554763.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.