Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554758
Preview
| Coordinates | 1554758.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H20 N4 O3 |
|---|---|
| Calculated formula | C19 H20 N4 O3 |
| SMILES | O1C(=NCC1)c1c(NC(=O)c2c(N3CCOCC3)nccc2)cccc1 |
| 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 | 7.886 ± 0.0004 Å |
| b | 9.5658 ± 0.0007 Å |
| c | 11.4661 ± 0.0007 Å |
| α | 86.429 ± 0.005° |
| β | 79.097 ± 0.005° |
| γ | 77.958 ± 0.006° |
| Cell volume | 830.42 ± 0.09 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.041 |
| Residual factor for significantly intense reflections | 0.0396 |
| Weighted residual factors for significantly intense reflections | 0.1037 |
| Weighted residual factors for all reflections included in the refinement | 0.1047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1554758.cif |
| 238105 | 2019-11-24 | cif/ Adding structures of 1554757, 1554758, 1554759, 1554760, 1554761, 1554762, 1554763 via cif-deposit CGI script. |
1554758.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.