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Information card for entry 4035175
Preview
| Coordinates | 4035175.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H22 F3 N O |
|---|---|
| Calculated formula | C27 H22 F3 N O |
| SMILES | FC(F)(C(=O)c1cc2ccccc2cc1)C(Nc1cc(c(cc1)C)C)c1ccc(F)cc1 |
| Title of publication | Magnesium-Promoted Additions of Difluoroenolates to Unactivated Imines. |
| Authors of publication | Nguyen, Alex L.; Khatri, Hari R.; Woods, James R.; Baldwin, Cassidy S.; Fronczek, Frank R.; Colby, David A. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 6 |
| Pages of publication | 3109 - 3118 |
| a | 10.1332 ± 0.0006 Å |
| b | 10.5209 ± 0.0005 Å |
| c | 20.5621 ± 0.001 Å |
| α | 77.223 ± 0.003° |
| β | 81.352 ± 0.004° |
| γ | 89.909 ± 0.003° |
| Cell volume | 2112.41 ± 0.19 Å3 |
| Cell temperature | 90 ± 0.5 K |
| Ambient diffraction temperature | 90 ± 0.5 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1818 |
| Residual factor for significantly intense reflections | 0.1155 |
| Weighted residual factors for significantly intense reflections | 0.3068 |
| Weighted residual factors for all reflections included in the refinement | 0.3533 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4035175.cif |
| 226652 | 2019-11-11 | cif/ Adding structures of 4035175 via cif-deposit CGI script. |
4035175.cif |
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Users of the data should acknowledge the original authors of the
structural data.