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Information card for entry 7129884
Preview
| Coordinates | 7129884.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H19 Cl3 I2 N2 O3 |
|---|---|
| Calculated formula | C28 H19 Cl3 I2 N2 O3 |
| SMILES | Ic1cc(c(O)c(I)c1)c1n(=O)c2c(c1C(=O)c1ccccc1)ccn(c2)Cc1ccccc1.ClC(Cl)Cl |
| Title of publication | A combination of polarity reversal, Diels-Alder cycloaddition and skeletal remodeling to access pyridine fused nitrones |
| Authors of publication | Han, Hua-Bin; Li, Chaoyang; Niu, Xin-Yue; Wang, Yuxia; Zhang, Wenjing; Wang, Qi-Lin |
| Journal of publication | Chemical Communications |
| Year of publication | 2022 |
| a | 9.8911 ± 0.0005 Å |
| b | 11.6189 ± 0.0005 Å |
| c | 12.7499 ± 0.0007 Å |
| α | 94.433 ± 0.002° |
| β | 101.832 ± 0.002° |
| γ | 98.841 ± 0.002° |
| Cell volume | 1408.1 ± 0.12 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0595 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.09 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273875 (current) | 2022-03-22 | cif/ Adding structures of 7129883, 7129884 via cif-deposit CGI script. |
7129884.cif |
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Users of the data should acknowledge the original authors of the
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