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Information card for entry 4513742
Preview
| Coordinates | 4513742.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H18 N2 O2 |
|---|---|
| Calculated formula | C20 H18 N2 O2 |
| SMILES | O=C1N(C(=O)[C@H]2c3c(N4[C@H](CCC4)[C@@H]12)cccc3)c1ccccc1.O=C1N(C(=O)[C@@H]2c3c(N4[C@@H](CCC4)[C@H]12)cccc3)c1ccccc1 |
| 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 | 5.238 ± 0.002 Å |
| b | 12.589 ± 0.002 Å |
| c | 11.597 ± 0.003 Å |
| α | 90° |
| β | 91.334 ± 0.015° |
| γ | 90° |
| Cell volume | 764.5 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0378 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| 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. |
4513742.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. |
4513742.cif |
| 171781 | 2016-01-01 | cif/ Adding structures of 4513742 via cif-deposit CGI script. |
4513742.cif |
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Users of the data should acknowledge the original authors of the
structural data.