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Information card for entry 4513736
Preview
| Coordinates | 4513736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H20 N2 O |
|---|---|
| Calculated formula | C23 H20 N2 O |
| SMILES | O=C1N(C2N(c3c1cccc3)CCc1c2cccc1)Cc1ccccc1 |
| 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 | 12.864 ± 0.001 Å |
| b | 9.812 ± 0.001 Å |
| c | 13.652 ± 0.0009 Å |
| α | 90° |
| β | 92.938 ± 0.002° |
| γ | 90° |
| Cell volume | 1720.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0559 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.1291 |
| Weighted residual factors for all reflections included in the refinement | 0.1359 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 0.7109 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. |
4513736.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. |
4513736.cif |
| 171775 | 2016-01-01 | cif/ Adding structures of 4513736 via cif-deposit CGI script. |
4513736.cif |
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Users of the data should acknowledge the original authors of the
structural data.