Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4128276
Preview

Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4128276.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H16 F5 N O |
---|---|
Calculated formula | C14 H16 F5 N O |
SMILES | FC(F)(C[C@H]1N(c2ccc(OC)cc2)CCC1)C(F)(F)F |
Title of publication | Enantiodivergent α-Amino C-H Fluoroalkylation Catalyzed by Engineered Cytochrome P450s. |
Authors of publication | Zhang, Juner; Huang, Xiongyi; Zhang, Ruijie K.; Arnold, Frances H. |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2019 |
Journal volume | 141 |
Journal issue | 25 |
Pages of publication | 9798 - 9802 |
a | 8.7849 ± 0.0011 Å |
b | 5.4108 ± 0.0008 Å |
c | 14.8752 ± 0.0019 Å |
α | 90° |
β | 98.627 ± 0.007° |
γ | 90° |
Cell volume | 699.07 ± 0.16 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 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 | 0.0279 |
Residual factor for significantly intense reflections | 0.0276 |
Weighted residual factors for significantly intense reflections | 0.0694 |
Weighted residual factors for all reflections included in the refinement | 0.0696 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4128276.html
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.