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Information card for entry 4135385
Preview
| Coordinates | 4135385.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H16 Br N O2 |
|---|---|
| Calculated formula | C16 H16 Br N O2 |
| SMILES | Brc1c(cccc1)C(C(=O)Nc1ccccc1)(OC)C |
| Title of publication | Discovery of Oxygen α-Nucleophilic Addition to α,β-Unsaturated Amides Catalyzed by Redox-Neutral Organic Photoreductant. |
| Authors of publication | Luan, Zi-Hong; Qu, Jian-Ping; Kang, Yan-Biao |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 50 |
| Pages of publication | 20942 - 20947 |
| a | 9.22979 ± 0.00012 Å |
| b | 12.58246 ± 0.00017 Å |
| c | 12.86856 ± 0.00016 Å |
| α | 90° |
| β | 91.0663 ± 0.0011° |
| γ | 90° |
| Cell volume | 1494.21 ± 0.03 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1115 |
| Weighted residual factors for all reflections included in the refinement | 0.1139 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4135385.cif |
| 260430 | 2021-01-04 | cif/ Updating files of 4135385, 4135386, 4135387, 4135388 Original log message: Adding full bibliography for 4135385--4135388.cif. |
4135385.cif |
| 259472 | 2020-12-03 | cif/ Adding structures of 4135385 via cif-deposit CGI script. |
4135385.cif |
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Users of the data should acknowledge the original authors of the
structural data.