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Information card for entry 4129853
Preview
| Coordinates | 4129853.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H8 F4 N2 O |
|---|---|
| Calculated formula | C10 H8 F4 N2 O |
| SMILES | F[C@@H](C(=O)N1CCc2c1nccc2)C(F)(F)F |
| Title of publication | Direct Catalytic Asymmetric Mannich-Type Reaction of α- and β-Fluorinated Amides. |
| Authors of publication | Brewitz, Lennart; Arteaga, Fernando Arteaga; Yin, Liang; Alagiri, Kaliyamoorthy; Kumagai, Naoya; Shibasaki, Masakatsu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 50 |
| Pages of publication | 15929 - 15939 |
| a | 4.9505 ± 0.00011 Å |
| b | 9.1116 ± 0.0002 Å |
| c | 22.1601 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 999.58 ± 0.04 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.064 |
| Residual factor for significantly intense reflections | 0.0509 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1027 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4129853.cif |
| 240505 | 2019-11-25 | cif/ Adding structures of 4129853 via cif-deposit CGI script. |
4129853.cif |
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Users of the data should acknowledge the original authors of the
structural data.