Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4032854
Preview
Coordinates | 4032854.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H18 F3 N O2 |
---|---|
Calculated formula | C14 H18 F3 N O2 |
SMILES | FC(F)(F)[C@@H](O)[C@@H]1N(C[C@@H]1Oc1ccccc1)CCC |
Title of publication | Asymmetric Synthesis of 3,4-Disubstituted 2-(Trifluoromethyl)pyrrolidines through Rearrangement of Chiral 2-(2,2,2-Trifluoro-1-hydroxyethyl)azetidines. |
Authors of publication | Dolfen, Jeroen; Boydas, Esma Birsen; Van Speybroeck, Veronique; Catak, Saron; Van Hecke, Kristof; D'hooghe, Matthias |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2017 |
Journal volume | 82 |
Journal issue | 19 |
Pages of publication | 10092 - 10109 |
a | 9.9857 ± 0.0006 Å |
b | 14.0575 ± 0.0007 Å |
c | 11.098 ± 0.0006 Å |
α | 90° |
β | 109.932 ± 0.007° |
γ | 90° |
Cell volume | 1464.55 ± 0.15 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 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 | 0.0619 |
Residual factor for significantly intense reflections | 0.0524 |
Weighted residual factors for significantly intense reflections | 0.1372 |
Weighted residual factors for all reflections included in the refinement | 0.1522 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 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/4032854.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.