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Information card for entry 1552404
Preview
| Coordinates | 1552404.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H4 Cl F3 I N O S |
|---|---|
| Calculated formula | C7 H4 Cl F3 I N O S |
| SMILES | [I]1(Cl)N=[S@@](=O)(C(F)(F)F)c2ccccc12 |
| Title of publication | Merging hypervalent iodine and sulfoximine chemistry: a new electrophilic trifluoromethylation reagent |
| Authors of publication | Kalim, Jorna; Duhail, Thibaut; Le, Thanh-Nghi; Vanthuyne, Nicolas; Anselmi, Elsa; Togni, Antonio; Magnier, Emmanuel |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 5.1427 ± 0.0006 Å |
| b | 7.2141 ± 0.0009 Å |
| c | 27.595 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1023.8 ± 0.2 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 8 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0328 |
| Residual factor for significantly intense reflections | 0.0321 |
| Weighted residual factors for significantly intense reflections | 0.069 |
| Weighted residual factors for all reflections included in the refinement | 0.0692 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.201 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219227 (current) | 2019-10-10 | cif/ Adding structures of 1552404, 1552405 via cif-deposit CGI script. |
1552404.cif |
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Users of the data should acknowledge the original authors of the
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