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Information card for entry 7157761
Preview
| Coordinates | 7157761.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H18 N2 |
|---|---|
| Calculated formula | C27 H18 N2 |
| SMILES | n12nc3c(c2c2c(c(c1c1ccccc1)c1ccccc1)cccc2)cccc3 |
| Title of publication | Rhodium-catalyzed oxidative annulation of 1H-indazoles with alkynes for the synthesis of indazolo[3,2-a]isoquinolines via C-H bond functionalization. |
| Authors of publication | Huang, Jian; Fu, Yang; Deng, Zhihong; Chen, Wei; Song, Zhibin; Peng, Yiyuan |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 48 |
| Pages of publication | 9863 - 9872 |
| a | 11.8524 ± 0.0008 Å |
| b | 12.1284 ± 0.0008 Å |
| c | 14.3084 ± 0.001 Å |
| α | 90° |
| β | 107.05 ± 0.007° |
| γ | 90° |
| Cell volume | 1966.4 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0677 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1076 |
| Weighted residual factors for all reflections included in the refinement | 0.1168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157761.cif |
| 260820 | 2021-01-07 | cif/ Updating files of 7157761 Original log message: Adding full bibliography for 7157761.cif. |
7157761.cif |
| 259447 | 2020-12-02 | cif/ Adding structures of 7157761 via cif-deposit CGI script. |
7157761.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.