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Information card for entry 7118497
Preview
| Coordinates | 7118497.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H16 Br N O |
|---|---|
| Calculated formula | C16 H16 Br N O |
| SMILES | Brc1ccc(cc1)NC(C(=O)c1ccc(cc1)C)C |
| Title of publication | Brønsted acid mediated N-O bond cleavage for α-amination of ketones through the aromatic nitroso aldol reaction. |
| Authors of publication | Ramakrishna, Isai; Sahoo, Harekrishna; Baidya, Mahiuddin |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 15 |
| Pages of publication | 3215 - 3218 |
| a | 12.4037 ± 0.0004 Å |
| b | 9.4552 ± 0.0003 Å |
| c | 13.0281 ± 0.0005 Å |
| α | 90° |
| β | 100.594 ± 0.0017° |
| γ | 90° |
| Cell volume | 1501.88 ± 0.09 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0663 |
| Residual factor for significantly intense reflections | 0.042 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118497.cif |
| 177656 | 2016-03-05 | cif/ Updating files of 7118495, 7118496, 7118497, 7118498 Original log message: Adding full bibliography for 7118495--7118498.cif. |
7118497.cif |
| 174593 | 2016-01-20 | cif/ Adding structures of 7118495, 7118496, 7118497, 7118498 via cif-deposit CGI script. |
7118497.cif |
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Users of the data should acknowledge the original authors of the
structural data.