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Information card for entry 4037490
Preview
| Coordinates | 4037490.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H14 N2 O4 |
|---|---|
| Calculated formula | C19 H14 N2 O4 |
| SMILES | O=C1n2c3c(cc2C(=C1C(O)c1ccc(N(=O)=O)cc1)C)cccc3 |
| Title of publication | Ruthenium(II)-Catalyzed Redox-Neutral [3+2] Annulation of Indoles with Internal Alkynes via C-H Bond Activation: Accessing a Pyrroloindolone Scaffold. |
| Authors of publication | Xie, Yanan; Wu, Xiaowei; Li, Chunpu; Wang, Jiang; Li, Jian; Liu, Hong |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2017 |
| Journal volume | 82 |
| Journal issue | 10 |
| Pages of publication | 5263 - 5273 |
| a | 13.456 ± 0.004 Å |
| b | 7.52 ± 0.002 Å |
| c | 15.678 ± 0.004 Å |
| α | 90° |
| β | 105.424 ± 0.006° |
| γ | 90° |
| Cell volume | 1529.3 ± 0.7 Å3 |
| Cell temperature | 170 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 4 |
| 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 | 0.0854 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1189 |
| Weighted residual factors for all reflections included in the refinement | 0.1377 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4037490.cif |
| 236241 | 2019-11-24 | cif/ Adding structures of 4037490 via cif-deposit CGI script. |
4037490.cif |
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Users of the data should acknowledge the original authors of the
structural data.