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Information card for entry 4035695
Preview
| Coordinates | 4035695.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H17 F2 N O5 |
|---|---|
| Calculated formula | C12 H17 F2 N O5 |
| SMILES | FC(F)(C/C(=C/NC(=O)CCC)C(=O)O)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 | 5.368 ± 0.0006 Å |
| b | 8.8589 ± 0.0009 Å |
| c | 15.7536 ± 0.0014 Å |
| α | 74.167 ± 0.008° |
| β | 81.776 ± 0.009° |
| γ | 84.811 ± 0.009° |
| Cell volume | 712.28 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.0921 |
| Residual factor for significantly intense reflections | 0.076 |
| Weighted residual factors for significantly intense reflections | 0.2293 |
| Weighted residual factors for all reflections included in the refinement | 0.2588 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 227143 (current) | 2019-11-11 | cif/ Adding structures of 4035695 via cif-deposit CGI script. |
4035695.cif |
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Users of the data should acknowledge the original authors of the
structural data.