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Information card for entry 4513739
Preview
| Coordinates | 4513739.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H19 F N2 O2 |
|---|---|
| Calculated formula | C25 H19 F N2 O2 |
| SMILES | Fc1cc2c(N3[C@@H](c4c(CC3)cccc4)[C@@H]3[C@H]2C(=O)N(C3=O)c2ccccc2)cc1.Fc1cc2c(N3[C@H](c4c(CC3)cccc4)[C@H]3[C@@H]2C(=O)N(C3=O)c2ccccc2)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 | 12.243 ± 0.0011 Å |
| b | 7.246 ± 0.0015 Å |
| c | 21.867 ± 0.0019 Å |
| α | 90° |
| β | 105.022 ± 0.002° |
| γ | 90° |
| Cell volume | 1873.6 ± 0.5 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 | 0.0795 |
| Residual factor for significantly intense reflections | 0.0624 |
| Weighted residual factors for significantly intense reflections | 0.1529 |
| Weighted residual factors for all reflections included in the refinement | 0.165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
| 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. |
4513739.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. |
4513739.cif |
| 171778 | 2016-01-01 | cif/ Adding structures of 4513739 via cif-deposit CGI script. |
4513739.cif |
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Users of the data should acknowledge the original authors of the
structural data.