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Information card for entry 4514876
Preview
| Coordinates | 4514876.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H19 N3 O2 |
|---|---|
| Calculated formula | C20 H19 N3 O2 |
| SMILES | O=C1n2c(cc3ccccc23)[C@@H]2N(c3c([C@@]2(N1OC)C)cccc3)C |
| Title of publication | Silver-Mediated Indole (4 + 2) Dearomative Annulation with N-Radicals: A Strategy To Construct Heterocycle-Fused Indolines |
| Authors of publication | Zhang, Lin-Bao; Zhu, Ming-Hui; Ni, Shao-Fei; Wen, Li-Rong; Li, Ming |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 3 |
| Pages of publication | 1680 |
| a | 7.1039 ± 0.0018 Å |
| b | 11.823 ± 0.003 Å |
| c | 19.698 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1654.4 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.037 |
| Residual factor for significantly intense reflections | 0.0365 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.11 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4514876.cif |
| 220034 | 2019-10-28 | cif/ Adding structures of 4514876 via cif-deposit CGI script. |
4514876.cif |
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Users of the data should acknowledge the original authors of the
structural data.