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Information card for entry 7157746
Preview
| Coordinates | 7157746.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C7 H7 Br N2 O |
|---|---|
| Calculated formula | C7 H7 Br N2 O |
| SMILES | Brc1cnc(NC(=O)C)cc1 |
| Title of publication | Access to 2-pyridinylamide and imidazopyridine from 2-fluoropyridine and amidine hydrochloride |
| Authors of publication | Li, Yibiao; Huang, Shuo; Li, Jiaming; Li, Jian; Ji, Xiaoliang; Liu, Jiasheng; Chen, Lu; Peng, Shiyong; Zhang, Kun |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 45 |
| Pages of publication | 9292 - 9299 |
| a | 3.8839 ± 0.0006 Å |
| b | 8.7474 ± 0.0009 Å |
| c | 22.667 ± 0.0014 Å |
| α | 81.742 ± 0.008° |
| β | 88.786 ± 0.009° |
| γ | 85.859 ± 0.01° |
| Cell volume | 760.07 ± 0.15 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 | 0.0688 |
| Residual factor for significantly intense reflections | 0.0627 |
| Weighted residual factors for significantly intense reflections | 0.1877 |
| Weighted residual factors for all reflections included in the refinement | 0.1915 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| 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 |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157746.cif |
| 259438 | 2020-12-02 | cif/ Adding structures of 7157746 via cif-deposit CGI script. |
7157746.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.