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Information card for entry 4128500
Preview
| Coordinates | 4128500.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H15 N O3 |
|---|---|
| Calculated formula | C13 H15 N O3 |
| SMILES | O1CCO[C@@]2([C@H]1N(C(=O)C)c1ccccc21)C.O1CCO[C@]2([C@@H]1N(C(=O)C)c1ccccc21)C |
| 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 | 15.1003 ± 0.001 Å |
| b | 8.7723 ± 0.0006 Å |
| c | 8.7236 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1155.57 ± 0.13 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 1 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0742 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1279 |
| Weighted residual factors for all reflections included in the refinement | 0.1369 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| 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. |
4128500.cif |
| 221585 | 2019-11-03 | cif/ Adding structures of 4128500 via cif-deposit CGI script. |
4128500.cif |
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Users of the data should acknowledge the original authors of the
structural data.