Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4128503
Preview
| Coordinates | 4128503.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H23 N3 O2 S |
|---|---|
| Calculated formula | C19 H23 N3 O2 S |
| SMILES | Cc1ccc(cc1)S(=O)(=O)N1c2ccccc2[C@@]2(CCCC[C@]12N)N.Cc1ccc(cc1)S(=O)(=O)N1c2ccccc2[C@]2(CCCC[C@@]12N)N |
| 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 | 7.8984 ± 0.0007 Å |
| b | 10.0654 ± 0.0008 Å |
| c | 11.7138 ± 0.001 Å |
| α | 78.839 ± 0.002° |
| β | 74.149 ± 0.002° |
| γ | 83.65 ± 0.003° |
| Cell volume | 877.25 ± 0.13 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 | 0.0367 |
| Residual factor for significantly intense reflections | 0.0306 |
| Weighted residual factors for significantly intense reflections | 0.0848 |
| Weighted residual factors for all reflections included in the refinement | 0.088 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| 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. |
4128503.cif |
| 221588 | 2019-11-03 | cif/ Adding structures of 4128503 via cif-deposit CGI script. |
4128503.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.