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Information card for entry 4135206
Preview
| Coordinates | 4135206.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H15 Br F2 N4 O2 |
|---|---|
| Calculated formula | C18 H15 Br F2 N4 O2 |
| SMILES | Brc1ccc(c2nnn([C@H](C(F)(F)c3ccc(N(=O)=O)cc3)CC)c2)cc1 |
| Title of publication | Catalytic Enantioselective Synthesis of Difluorinated Alkyl Bromides. |
| Authors of publication | Levin, Mark D.; Ovian, John M.; Read, Jacquelyne A.; Sigman, Matthew S.; Jacobsen, Eric N. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2020 |
| Journal volume | 142 |
| Journal issue | 35 |
| Pages of publication | 14831 - 14837 |
| a | 12.6771 ± 0.0015 Å |
| b | 5.6603 ± 0.0007 Å |
| c | 13.2825 ± 0.0015 Å |
| α | 90° |
| β | 112.322 ± 0.0018° |
| γ | 90° |
| Cell volume | 881.68 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0683 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1106 |
| Weighted residual factors for all reflections included in the refinement | 0.1193 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301835 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure. |
4135206.cif |
| 255869 | 2020-09-04 | cif/ Updating files of 4135206 Original log message: Adding full bibliography for 4135206.cif. |
4135206.cif |
| 255609 | 2020-08-25 | cif/ Adding structures of 4135206 via cif-deposit CGI script. |
4135206.cif |
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Users of the data should acknowledge the original authors of the
structural data.