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Information card for entry 4513738
Preview
| Coordinates | 4513738.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H21 N3 |
|---|---|
| Calculated formula | C21 H21 N3 |
| SMILES | N1(c2c(cc(cc2)C(C)C)C(C(C1)c1ccccc1)(C#N)C#N)C |
| 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 | 7.784 ± 0.005 Å |
| b | 10.507 ± 0.003 Å |
| c | 11.117 ± 0.003 Å |
| α | 106.154 ± 0.005° |
| β | 96.466 ± 0.008° |
| γ | 97.82 ± 0.02° |
| Cell volume | 854.3 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0558 |
| Residual factor for significantly intense reflections | 0.0458 |
| Weighted residual factors for significantly intense reflections | 0.1127 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
4513738.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. |
4513738.cif |
| 171777 | 2016-01-01 | cif/ Adding structures of 4513738 via cif-deposit CGI script. |
4513738.cif |
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Users of the data should acknowledge the original authors of the
structural data.