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Information card for entry 7159884
Preview
| Coordinates | 7159884.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H16 N2 O3 S |
|---|---|
| Calculated formula | C19 H16 N2 O3 S |
| SMILES | S1(=O)(=NC2=C(c3c1ccc(c3)C)C(=O)N(C2=O)Cc1ccccc1)C |
| Title of publication | A rhodium-catalyzed cascade C-H activation/annulation strategy for the expeditious assembly of pyrrolidinedione-fused 1,2-benzothiazines. |
| Authors of publication | Wu, Yinsong; Shi, Guanghao; Liu, Yanan; Kong, Yangzilin; Wu, Mengdi; Wang, Demao; Wu, Xiaobing; Shang, Yongjia; He, Xinwei |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2024 |
| Journal volume | 22 |
| Journal issue | 17 |
| Pages of publication | 3523 - 3532 |
| a | 11.45 ± 0.02 Å |
| b | 8.899 ± 0.016 Å |
| c | 17.03 ± 0.03 Å |
| α | 90° |
| β | 101.8 ± 0.03° |
| γ | 90° |
| Cell volume | 1699 ± 5 Å3 |
| Cell temperature | 300 K |
| Ambient diffraction temperature | 300 K |
| Number of distinct elements | 5 |
| 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 | 0.0505 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.1077 |
| Weighted residual factors for all reflections included in the refinement | 0.116 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291685 (current) | 2024-05-05 | cif/ Updating files of 7159884 Original log message: Adding full bibliography for 7159884.cif. |
7159884.cif |
| 291131 | 2024-04-06 | cif/ Adding structures of 7159884 via cif-deposit CGI script. |
7159884.cif |
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Users of the data should acknowledge the original authors of the
structural data.