Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1554759
Preview
| Coordinates | 1554759.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H16 Cl N3 O3 |
|---|---|
| Calculated formula | C21 H16 Cl N3 O3 |
| SMILES | Clc1cccc(Oc2ncccc2C(=O)Nc2c(C3=NCCO3)cccc2)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 | 8.0444 ± 0.001 Å |
| b | 10.7234 ± 0.0012 Å |
| c | 11.5467 ± 0.0013 Å |
| α | 71.104 ± 0.01° |
| β | 70.41 ± 0.011° |
| γ | 73.474 ± 0.01° |
| Cell volume | 870.38 ± 0.19 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0759 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1276 |
| Weighted residual factors for all reflections included in the refinement | 0.1414 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| 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. |
1554759.cif |
| 238105 | 2019-11-24 | cif/ Adding structures of 1554757, 1554758, 1554759, 1554760, 1554761, 1554762, 1554763 via cif-deposit CGI script. |
1554759.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.