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Information card for entry 1546354
Preview
| Coordinates | 1546354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H15 F3 N2 O4 S2 |
|---|---|
| Calculated formula | C13 H15 F3 N2 O4 S2 |
| SMILES | S(=O)(=O)(N1[C@@H]([C@@H](SC(F)(F)F)C)CCC1)c1ccc(N(=O)=O)cc1 |
| Title of publication | Chiral Selenide-Catalyzed Enantioselective Construction of Saturated Trifluoromethylthiolated Azaheterocycles |
| Authors of publication | Luo, Jie; Liu, Yannan; Zhao, Xiaodan |
| Journal of publication | Organic Letters |
| Year of publication | 2017 |
| a | 6.3432 ± 0.0002 Å |
| b | 12.8646 ± 0.0006 Å |
| c | 20.0976 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1640.02 ± 0.11 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 K |
| Number of distinct elements | 6 |
| 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 | 0.0568 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.1125 |
| Weighted residual factors for all reflections included in the refinement | 0.1172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0667 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 278046 (current) | 2022-09-21 | cod/ Updated space group information using the 'cif_filter' program. |
1546354.cif |
| 198016 | 2017-06-21 | cif/ Adding structures of 1546354 via cif-deposit CGI script. |
1546354.cif |
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Users of the data should acknowledge the original authors of the
structural data.