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Information card for entry 4135387
Preview
| Coordinates | 4135387.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C33 H23 N |
|---|---|
| Calculated formula | C33 H23 N |
| SMILES | n1(c2c3c(c4c(cccc4)c2c2c(c4ccccc4)ccc(c4ccccc4)c12)cccc3)C |
| Title of publication | Discovery of Oxygen α-Nucleophilic Addition to α,β-Unsaturated Amides Catalyzed by Redox-Neutral Organic Photoreductant. |
| Authors of publication | Luan, Zi-Hong; Qu, Jian-Ping; Kang, Yan-Biao |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 50 |
| Pages of publication | 20942 - 20947 |
| a | 13.6755 ± 0.0007 Å |
| b | 5.2979 ± 0.0003 Å |
| c | 31.08 ± 0.0014 Å |
| α | 90° |
| β | 92.838 ± 0.005° |
| γ | 90° |
| Cell volume | 2249 ± 0.2 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.1346 |
| Residual factor for significantly intense reflections | 0.0719 |
| Weighted residual factors for significantly intense reflections | 0.1394 |
| Weighted residual factors for all reflections included in the refinement | 0.1787 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4135387.cif |
| 260430 | 2021-01-04 | cif/ Updating files of 4135385, 4135386, 4135387, 4135388 Original log message: Adding full bibliography for 4135385--4135388.cif. |
4135387.cif |
| 259474 | 2020-12-03 | cif/ Adding structures of 4135387 via cif-deposit CGI script. |
4135387.cif |
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Users of the data should acknowledge the original authors of the
structural data.