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Information card for entry 1542943
Preview
| Coordinates | 1542943.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H17 F4 N O |
|---|---|
| Calculated formula | C23 H17 F4 N O |
| SMILES | Fc1c(CC2(C(=O)N(Cc3ccccc3)c3c2cccc3)C)c(F)c(F)cc1F |
| Title of publication | Palladium-Catalyzed Domino Heck/Intermolecular C-H Bond Functionalization: Efficient Synthesis of Alkylated Polyfluoroarene Derivatives. |
| Authors of publication | Wu, Xin-Xing; Chen, Wen-Long; Shen, Yi; Chen, Si; Xu, Peng-Fei; Liang, Yong-Min |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 8 |
| Pages of publication | 1784 - 1787 |
| a | 13.0334 ± 0.0006 Å |
| b | 8.6509 ± 0.0004 Å |
| c | 17.4221 ± 0.0011 Å |
| α | 90° |
| β | 101.862 ± 0.005° |
| γ | 90° |
| Cell volume | 1922.41 ± 0.18 Å3 |
| Cell temperature | 293.6 ± 0.1 K |
| Ambient diffraction temperature | 293.6 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.1333 |
| Residual factor for significantly intense reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.1551 |
| Weighted residual factors for all reflections included in the refinement | 0.2076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1542943.cif |
| 182524 | 2016-05-04 | cif/ Updating files of 1542943, 1542944 Original log message: Adding full bibliography for 1542943--1542944.cif. |
1542943.cif |
| 180206 | 2016-03-26 | cif/ Adding structures of 1542943 via cif-deposit CGI script. |
1542943.cif |
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Users of the data should acknowledge the original authors of the
structural data.