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Information card for entry 1567247
Preview
| Coordinates | 1567247.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H11 Br I N O |
|---|---|
| Calculated formula | C12 H11 Br I N O |
| SMILES | Brc1ccc(cc1)C(=O)N1CCCC(=C1)I |
| Title of publication | Selective Desaturation of Amides: A Direct Approach to Enamides |
| Authors of publication | Li, Xinwei; Cheng, Zengrui; Liu, Jianzhong; Zhang, Ziyao; Song, Song; Jiao, Ning |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 19.7902 ± 0.0014 Å |
| b | 6.2266 ± 0.0004 Å |
| c | 20.7782 ± 0.0014 Å |
| α | 90° |
| β | 102.111 ± 0.002° |
| γ | 90° |
| Cell volume | 2503.4 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0253 |
| Residual factor for significantly intense reflections | 0.0239 |
| Weighted residual factors for significantly intense reflections | 0.0604 |
| Weighted residual factors for all reflections included in the refinement | 0.0612 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 276704 (current) | 2022-07-07 | cif/ Adding structures of 1567247 via cif-deposit CGI script. |
1567247.cif |
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Users of the data should acknowledge the original authors of the
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