Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4035691
Preview
Coordinates | 4035691.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C15 H13 F2 N O4 |
---|---|
Calculated formula | C15 H13 F2 N O4 |
SMILES | FC(F)(Cc1c(=O)oc(nc1)c1ccccc1)C(=O)OCC |
Title of publication | Synthesis of Difluoroalkyl Unsaturated β-Amino Acid Derivatives Exclusively through Alkyne Difunctionalization. |
Authors of publication | Wang, Qiang; Jin, Jia-Ni; Chen, Xi; Wang, Xin-Gang; Zhang, Bo-Sheng; Ma, Jun-Wei; Liang, Yong-Min |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2018 |
Journal volume | 83 |
Journal issue | 23 |
Pages of publication | 14626 - 14636 |
a | 5.751 ± 0.0016 Å |
b | 7.1296 ± 0.0016 Å |
c | 17.125 ± 0.004 Å |
α | 78.696 ± 0.019° |
β | 87.63 ± 0.02° |
γ | 81.59 ± 0.02° |
Cell volume | 681.1 ± 0.3 Å3 |
Cell temperature | 173 ± 0.1 K |
Ambient diffraction temperature | 173 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0922 |
Residual factor for significantly intense reflections | 0.0553 |
Weighted residual factors for significantly intense reflections | 0.1041 |
Weighted residual factors for all reflections included in the refinement | 0.128 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4035691.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.