Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4129855
Preview
| Coordinates | 4129855.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H24 F3 N3 O3 |
|---|---|
| Calculated formula | C22 H24 F3 N3 O3 |
| SMILES | FC(F)(F)[C@H](C(=O)N1c2ncccc2CC1)[C@H](NC(=O)OC(C)(C)C)c1ccccc1 |
| 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 | 10.1405 ± 0.00018 Å |
| b | 11.5825 ± 0.0002 Å |
| c | 18.6098 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2185.76 ± 0.07 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 significantly intense reflections | 0.028 |
| Weighted residual factors for all reflections included in the refinement | 0.0597 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 240507 (current) | 2019-11-25 | cif/ Adding structures of 4129855 via cif-deposit CGI script. |
4129855.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.