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Information card for entry 1553971
Preview
| Coordinates | 1553971.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H9 Br F N O4 S |
|---|---|
| Calculated formula | C10 H9 Br F N O4 S |
| SMILES | Brc1ccc2C(=O)N(OC)C(c2c1)CS(=O)(=O)F |
| Title of publication | Rhodium(iii)-catalyzed Oxidative Coupling of N-Methoxybenzamides and Ethenesulfonyl fluoride: a C–H Bond Activation Strategy for the Preparation of 2-Aryl ethenesulfonyl fluorides and Sulfonyl fluoride Substituted γ-Lactams |
| Authors of publication | Wang, Shi-Meng; Li, Chen; Leng, Jing; Bukhari, Syed Nasir Abbas; Qin, Hua-Li |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2018 |
| Journal volume | 5 |
| Journal issue | 9 |
| Pages of publication | 1411 |
| a | 8.7382 ± 0.0006 Å |
| b | 5.8569 ± 0.0004 Å |
| c | 23.8346 ± 0.0018 Å |
| α | 90° |
| β | 91.141 ± 0.001° |
| γ | 90° |
| Cell volume | 1219.58 ± 0.15 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0627 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.0926 |
| Weighted residual factors for all reflections included in the refinement | 0.0996 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1553971.cif |
| 236222 | 2019-11-24 | cif/ Adding structures of 1553971, 1553972 via cif-deposit CGI script. |
1553971.cif |
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Users of the data should acknowledge the original authors of the
structural data.