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Information card for entry 4513740
Preview
| Coordinates | 4513740.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H15 Br N2 O2 |
|---|---|
| Calculated formula | C18 H15 Br N2 O2 |
| SMILES | Brc1cc2c(N(C[C@@H]3[C@H]2C(=O)N(C3=O)c2ccccc2)C)cc1.Brc1cc2c(N(C[C@H]3[C@@H]2C(=O)N(C3=O)c2ccccc2)C)cc1 |
| Title of publication | Brønsted Acid Cocatalysis in Copper(I)-Photocatalyzed α-Amino C–H Bond Functionalization |
| Authors of publication | Nicholls, Thomas P.; Constable, Grace E.; Robertson, Johnathon C.; Gardiner, Michael G.; Bissember, Alex C. |
| Journal of publication | ACS Catalysis |
| Year of publication | 2016 |
| Journal volume | 6 |
| Journal issue | 1 |
| Pages of publication | 451 |
| a | 10.221 ± 0.0009 Å |
| b | 6.258 ± 0.001 Å |
| c | 24.249 ± 0.002 Å |
| α | 90° |
| β | 97.531 ± 0.001° |
| γ | 90° |
| Cell volume | 1537.7 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0471 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1147 |
| Weighted residual factors for all reflections included in the refinement | 0.1172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.7108 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513740.cif |
| 175758 | 2016-02-04 | cif/ Updating files of 4513736, 4513737, 4513738, 4513739, 4513740, 4513741, 4513742, 4513743, 4513744, 4513745, 4513746 Original log message: Adding full bibliography for 4513736--4513746.cif. |
4513740.cif |
| 171779 | 2016-01-01 | cif/ Adding structures of 4513740 via cif-deposit CGI script. |
4513740.cif |
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Users of the data should acknowledge the original authors of the
structural data.