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Information card for entry 7132156
Preview
| Coordinates | 7132156.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H17 F3 N4 O6 |
|---|---|
| Calculated formula | C17 H17 F3 N4 O6 |
| SMILES | FC(F)(F)C1(N(N=C(C(=C1)C(=O)OCC)C)C(=O)OC)Nc1ccc(N(=O)=O)cc1 |
| Title of publication | Formal (4+2) cycloaddition of azoalkenes with trifluoromethylimidoyl sulfoxonium ylides: synthesis of trifluoromethyl pyridazine derivatives |
| Authors of publication | Wang, Jie; Wang, Shan-Shan; Xiao, Jun; He, Yu-Jie; Wu, Xin-Yan; Li, Xingguang; Liu, Pei-Nian |
| Journal of publication | Chemical Communications |
| Year of publication | 2023 |
| a | 9.0815 ± 0.0008 Å |
| b | 9.9989 ± 0.0009 Å |
| c | 11.207 ± 0.001 Å |
| α | 95.562 ± 0.003° |
| β | 100.951 ± 0.003° |
| γ | 93.877 ± 0.003° |
| Cell volume | 990.56 ± 0.15 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 | 0.0989 |
| Residual factor for significantly intense reflections | 0.0561 |
| Weighted residual factors for significantly intense reflections | 0.1288 |
| Weighted residual factors for all reflections included in the refinement | 0.1546 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286537 (current) | 2023-09-27 | cif/ Adding structures of 7132155, 7132156 via cif-deposit CGI script. |
7132156.cif |
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Users of the data should acknowledge the original authors of the
structural data.