Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4034012
Preview
| Coordinates | 4034012.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H14 F3 N O2 |
|---|---|
| Calculated formula | C12 H14 F3 N O2 |
| Title of publication | Synthesis of Chiral β-Fluoroalkyl β-Amino Acid Derivatives via Palladium-Catalyzed Hydrogenation. |
| Authors of publication | Chen, Mu-Wang; Yang, Qin; Deng, Zhihong; Ding, Qiuping; Peng, Yiyuan |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 16 |
| Pages of publication | 10371 - 10379 |
| a | 15.4743 ± 0.0013 Å |
| b | 5.3473 ± 0.0004 Å |
| c | 15.7831 ± 0.0013 Å |
| α | 90° |
| β | 91.454 ± 0.004° |
| γ | 90° |
| Cell volume | 1305.56 ± 0.18 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.064 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1437 |
| Weighted residual factors for all reflections included in the refinement | 0.1579 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 222571 (current) | 2019-11-04 | cif/ Adding structures of 4034012 via cif-deposit CGI script. |
4034012.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.