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Information card for entry 7240266
Preview
| Coordinates | 7240266.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H23 N O4 |
|---|---|
| Calculated formula | C22 H23 N O4 |
| SMILES | c1cccc2c1c(c(c1ccccc1)n2C)C(C(=O)OCC)C(=O)OCC |
| Title of publication | Visible-light-induced photocatalyst-free C-3 functionalization of indoles with diethyl bromomalonate |
| Authors of publication | Gu, Guangmiao; Huang, Mengmeng; Kim, Jung Keun; Zhang, Jianye; Li, Yabo; Wu, Yangjie |
| Journal of publication | Green Chemistry |
| Year of publication | 2020 |
| Journal volume | 22 |
| Journal issue | 8 |
| Pages of publication | 2543 - 2548 |
| a | 13.2745 ± 0.0008 Å |
| b | 7.8001 ± 0.0002 Å |
| c | 24.2247 ± 0.0014 Å |
| α | 90° |
| β | 129.278 ± 0.01° |
| γ | 90° |
| Cell volume | 1941.6 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.063 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.125 |
| Weighted residual factors for all reflections included in the refinement | 0.1387 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240266.cif |
| 257579 | 2020-10-06 | cif/ Updating files of 7240266 Original log message: Adding full bibliography for 7240266.cif. |
7240266.cif |
| 251671 | 2020-05-05 | cif/ Updating files of 7240266 Original log message: Adding full bibliography for 7240266.cif. |
7240266.cif |
| 250434 | 2020-04-07 | cif/ Adding structures of 7240266 via cif-deposit CGI script. |
7240266.cif |
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Users of the data should acknowledge the original authors of the
structural data.