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Information card for entry 4514614
Preview
| Coordinates | 4514614.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H14 Br F2 N O |
|---|---|
| Calculated formula | C14 H14 Br F2 N O |
| SMILES | BrC(F)(F)c1noc(c2ccc(C(C)(C)C)cc2)c1 |
| Title of publication | Four-Component Reactions for the Synthesis of Perfluoroalkyl Isoxazoles |
| Authors of publication | Chen, Yuanjin; Li, Liangkui; He, Xiao; Li, Zhiping |
| Journal of publication | ACS Catalysis |
| Year of publication | 2019 |
| Journal volume | 9 |
| Journal issue | 10 |
| Pages of publication | 9098 |
| a | 9.6165 ± 0.0014 Å |
| b | 11.7307 ± 0.0019 Å |
| c | 12.572 ± 0.0018 Å |
| α | 93.33 ± 0.005° |
| β | 100.541 ± 0.005° |
| γ | 92.151 ± 0.006° |
| Cell volume | 1390.3 ± 0.4 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 169.99 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1684 |
| Residual factor for significantly intense reflections | 0.0978 |
| Weighted residual factors for significantly intense reflections | 0.2424 |
| Weighted residual factors for all reflections included in the refinement | 0.2857 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250444 (current) | 2020-04-07 | cif/4 Fixing Z values and formulae |
4514614.cif |
| 219799 | 2019-10-28 | cif/ Adding structures of 4514614 via cif-deposit CGI script. |
4514614.cif |
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Users of the data should acknowledge the original authors of the
structural data.