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Information card for entry 1545572
Preview
| Coordinates | 1545572.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H16 N2 O |
|---|---|
| Calculated formula | C23 H16 N2 O |
| SMILES | O=C1N(c2c3ncccc3ccc2)c2c(c3c1ccc(c3)C)cccc2 |
| Title of publication | Copper-Catalyzed Selective ortho-C-H/N-H Annulation of Benzamides with Arynes: Synthesis of Phenanthridinone Alkaloids. |
| Authors of publication | Zhang, Ting-Yu; Lin, Jun-Bing; Li, Quan-Zhe; Kang, Jun-Chen; Pan, Jin-Long; Hou, Si-Hua; Chen, Chao; Zhang, Shu-Yu |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 7 |
| Pages of publication | 1764 - 1767 |
| a | 9.8524 ± 0.0004 Å |
| b | 11.3434 ± 0.0004 Å |
| c | 14.8547 ± 0.0005 Å |
| α | 90° |
| β | 97.106 ± 0.002° |
| γ | 90° |
| Cell volume | 1647.41 ± 0.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0472 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.1241 |
| Weighted residual factors for all reflections included in the refinement | 0.1325 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.092 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1545572.cif |
| 196185 | 2017-05-05 | cif/ Updating files of 1545572 Original log message: Adding full bibliography for 1545572.cif. |
1545572.cif |
| 194273 | 2017-03-16 | cif/ Adding structures of 1545572 via cif-deposit CGI script. |
1545572.cif |
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Users of the data should acknowledge the original authors of the
structural data.