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Information card for entry 7156067
Preview
| Coordinates | 7156067.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Marek135 (Jian Qiang Huang) |
|---|---|
| Formula | C16 H13 Br F N O4 |
| Calculated formula | C16 H13 Br F N O4 |
| SMILES | Brc1ccc(c(N(=O)=O)c1)C(=O)OC[C@@](F)(C)c1ccccc1 |
| Title of publication | Electrophilic fluorination of stereodefined disubstituted silyl ketene hemiaminals en route to tertiary α-fluorinated carbonyl derivatives. |
| Authors of publication | Huang, Jian Qiang; Nairoukh, Zackaria; Marek, Ilan |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2018 |
| Journal volume | 16 |
| Journal issue | 7 |
| Pages of publication | 1079 - 1082 |
| a | 29.849 ± 0.0002 Å |
| b | 7.002 ± 0.0002 Å |
| c | 7.688 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1606.81 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.058 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1317 |
| Weighted residual factors for all reflections included in the refinement | 0.1449 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.122 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7156067.cif |
| 230796 | 2019-11-17 | cif/ Updating files of 7156067 Original log message: Adding full bibliography for 7156067.cif. |
7156067.cif |
| 205298 | 2018-01-17 | cif/ Adding structures of 7156067 via cif-deposit CGI script. |
7156067.cif |
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Users of the data should acknowledge the original authors of the
structural data.