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Information card for entry 4514289
Preview
| Coordinates | 4514289.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H19 F3 N4 O2 |
|---|---|
| Calculated formula | C23 H19 F3 N4 O2 |
| SMILES | FC(F)(F)[C@@H]1N(c2ncccn2)c2c([C@]31OC(=O)N(Cc1ccccc1)C3)cc(cc2)C.FC(F)(F)[C@H]1N(c2ncccn2)c2c([C@@]31OC(=O)N(Cc1ccccc1)C3)cc(cc2)C |
| Title of publication | Radical Trifluoromethylative Dearomatization of Indoles and Furans with CO2 |
| Authors of publication | Ye, Jian-Heng; Zhu, Lei; Yan, Si-Shun; Miao, Meng; Zhang, Xin-Chi; Zhou, Wen-Jun; Li, Jing; Lan, Yu; Yu, Da-Gang |
| Journal of publication | ACS Catalysis |
| Year of publication | 2017 |
| Journal volume | 7 |
| Journal issue | 12 |
| Pages of publication | 8324 |
| a | 8.76727 ± 0.00017 Å |
| b | 24.7029 ± 0.0005 Å |
| c | 9.7159 ± 0.0002 Å |
| α | 90° |
| β | 100.555 ± 0.0018° |
| γ | 90° |
| Cell volume | 2068.63 ± 0.07 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0582 |
| Residual factor for significantly intense reflections | 0.0548 |
| Weighted residual factors for significantly intense reflections | 0.1459 |
| Weighted residual factors for all reflections included in the refinement | 0.1498 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514289.cif |
| 203978 | 2017-12-05 | cif/ Updating files of 4514289 Original log message: Adding full bibliography for 4514289.cif. |
4514289.cif |
| 202949 | 2017-11-09 | cif/ Adding structures of 4514289 via cif-deposit CGI script. |
4514289.cif |
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Users of the data should acknowledge the original authors of the
structural data.