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Information card for entry 7157359
Preview
| Coordinates | 7157359.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 N O3 |
|---|---|
| Calculated formula | C19 H17 N O3 |
| SMILES | C1(=O)c2ccccc2C(C(=O)N1C)(C)CC(=O)c1ccccc1 |
| Title of publication | Visible-light-promoted acyl radical cascade reaction for accessing acylated isoquinoline-1,3(2H,4H)-dione derivatives. |
| Authors of publication | Su, Yingpeng; Zhang, Rong; Xue, Wenxuan; Liu, Xuan; Zhao, Yanan; Wang, Ke-Hu; Huang, Danfeng; Huo, Congde; Hu, Yulai |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2020 |
| Journal volume | 18 |
| Journal issue | 10 |
| Pages of publication | 1940 - 1948 |
| a | 9.0158 ± 0.0002 Å |
| b | 10.7244 ± 0.0003 Å |
| c | 32.8321 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3174.5 ± 0.14 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0667 |
| Residual factor for significantly intense reflections | 0.0572 |
| Weighted residual factors for significantly intense reflections | 0.1723 |
| Weighted residual factors for all reflections included in the refinement | 0.181 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| 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. |
7157359.cif |
| 250359 | 2020-04-05 | cif/ Updating files of 7157359 Original log message: Adding full bibliography for 7157359.cif. |
7157359.cif |
| 248361 | 2020-02-21 | cif/ Adding structures of 7157359 via cif-deposit CGI script. |
7157359.cif |
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Users of the data should acknowledge the original authors of the
structural data.