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Information card for entry 7118517
Preview
| Coordinates | 7118517.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H15 F2 N O |
|---|---|
| Calculated formula | C21 H15 F2 N O |
| SMILES | c12ccccc1c1ccccc1c(C(c1ccc(cc1)OC)(F)F)n2 |
| Title of publication | Silver-catalyzed oxidative decarboxylation of difluoroacetates: efficient access to C-CF2 bond formation. |
| Authors of publication | Wan, Wen; Ma, Guobin; Li, Jialiang; Chen, Yunrong; Hu, Qingyang; Li, Minjie; Jiang, Haizhen; Deng, Hongmei; Hao, Jian |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 8 |
| Pages of publication | 1598 - 1601 |
| a | 5.498 ± 0.005 Å |
| b | 9.083 ± 0.008 Å |
| c | 16.538 ± 0.015 Å |
| α | 90° |
| β | 92.524 ± 0.01° |
| γ | 90° |
| Cell volume | 825.1 ± 1.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0354 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0536 |
| Weighted residual factors for all reflections included in the refinement | 0.0549 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.603 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7118517.cif |
| 174644 | 2016-01-21 | cif/ Adding structures of 7118517 via cif-deposit CGI script. |
7118517.cif |
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Users of the data should acknowledge the original authors of the
structural data.