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Information card for entry 1561707
Preview
| Coordinates | 1561707.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H23 N O2 S |
|---|---|
| Calculated formula | C17 H23 N O2 S |
| SMILES | S(=O)(=O)(NCc1ccccc1)C12CC3CC(C2)CC(C1)C3 |
| Title of publication | Photocatalytic decarboxylative amidosulfonation enables direct transformation of carboxylic acids to sulfonamides |
| Authors of publication | Nguyen, Vu T.; Haug, Graham C.; Nguyen, Viet D.; Vuong, Ngan T. H.; Arman, Hadi D.; Larionov, Oleg V. |
| Journal of publication | Chemical Science |
| Year of publication | 2021 |
| a | 14.0325 ± 0.0004 Å |
| b | 6.2686 ± 0.0001 Å |
| c | 18.2532 ± 0.0005 Å |
| α | 90° |
| β | 110.571 ± 0.003° |
| γ | 90° |
| Cell volume | 1503.25 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0487 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for significantly intense reflections | 0.1072 |
| Weighted residual factors for all reflections included in the refinement | 0.1096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1561707.cif |
| 264103 | 2021-04-14 | cif/ Adding structures of 1561699, 1561700, 1561701, 1561702, 1561703, 1561704, 1561705, 1561706, 1561707 via cif-deposit CGI script. |
1561707.cif |
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Users of the data should acknowledge the original authors of the
structural data.