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Information card for entry 4128499
Preview
| Coordinates | 4128499.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H28 N2 O5 S |
|---|---|
| Calculated formula | C23 H28 N2 O5 S |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N1CCC[C@]21[C@@H](N(c1c2cc(cc1)C)C(=O)OCC)OC.Cc1ccc(cc1)S(=O)(=O)N1CCC[C@@]21[C@H](N(c1ccc(cc21)C)C(=O)OCC)OC |
| 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 | 10.1411 ± 0.001 Å |
| b | 11.0449 ± 0.0012 Å |
| c | 22.463 ± 0.002 Å |
| α | 97.093 ± 0.004° |
| β | 96.892 ± 0.004° |
| γ | 116.882 ± 0.003° |
| Cell volume | 2182.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0573 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.09 |
| Weighted residual factors for all reflections included in the refinement | 0.0959 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
4128499.cif |
| 221583 | 2019-11-03 | cif/ Adding structures of 4128499 via cif-deposit CGI script. |
4128499.cif |
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Users of the data should acknowledge the original authors of the
structural data.