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Information card for entry 4038474
Preview
| Coordinates | 4038474.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H17 Br N2 O3 |
|---|---|
| Calculated formula | C18 H17 Br N2 O3 |
| Title of publication | Synthesis of Active Hexafluoroisopropyl Benzoates via Multicomponent Reaction. |
| Authors of publication | Liu, Yi; Wu, Ziqiao; Wang, Yankai; Zhang, Yuheng; Shao, Jie; Lu, Tao; Li, Wenhai |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 8.938 ± 0.0018 Å |
| b | 14.128 ± 0.003 Å |
| c | 14.308 ± 0.003 Å |
| α | 90° |
| β | 105.68 ± 0.03° |
| γ | 90° |
| Cell volume | 1739.5 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1904 |
| Residual factor for significantly intense reflections | 0.0726 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 253066 (current) | 2020-06-11 | cif/ Adding structures of 4038474 via cif-deposit CGI script. |
4038474.cif |
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