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Information card for entry 4128502
Preview
| Coordinates | 4128502.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H20 Br N O3 S |
|---|---|
| Calculated formula | C20 H20 Br N O3 S |
| SMILES | c12cc(ccc1n(c1C(CCCc21)OC)S(=O)(=O)c1ccc(cc1)C)Br |
| Title of publication | Electrochemical Dearomative 2,3-Difunctionalization of Indoles. |
| Authors of publication | Wu, Ju; Dou, Yingchao; Guillot, Régis; Kouklovsky, Cyrille; Vincent, Guillaume |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 7 |
| Pages of publication | 2832 - 2837 |
| a | 8.4325 ± 0.0007 Å |
| b | 13.319 ± 0.0011 Å |
| c | 16.3809 ± 0.0013 Å |
| α | 90° |
| β | 99.593 ± 0.003° |
| γ | 90° |
| Cell volume | 1814.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 6 |
| 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 | 0.0584 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.0866 |
| Weighted residual factors for all reflections included in the refinement | 0.0929 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| 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 |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4128502.cif |
| 221587 | 2019-11-03 | cif/ Adding structures of 4128502 via cif-deposit CGI script. |
4128502.cif |
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Users of the data should acknowledge the original authors of the
structural data.