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Information card for entry 4034777
Preview
| Coordinates | 4034777.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H12 F3 N O2 S |
|---|---|
| Calculated formula | C11 H12 F3 N O2 S |
| SMILES | S(=O)(=O)(N1C(c2ccccc2)CCC1)C(F)(F)F |
| Title of publication | Tf<sub>2</sub>O-Promoted Intramolecular Schmidt Reaction of the ω-Azido Carboxylic Acids. |
| Authors of publication | Wang, Xue-Juan; Su, Yan; Li, Rui; Gu, Peiming |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 10 |
| Pages of publication | 5816 - 5824 |
| a | 10.8054 ± 0.0008 Å |
| b | 7.8126 ± 0.0006 Å |
| c | 28.528 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2408.3 ± 0.4 Å3 |
| Cell temperature | 298.84 ± 0.1 K |
| Ambient diffraction temperature | 298.84 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0626 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1321 |
| Weighted residual factors for all reflections included in the refinement | 0.1499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| 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 |
|---|---|---|---|
| 226300 (current) | 2019-11-11 | cif/ Adding structures of 4034777 via cif-deposit CGI script. |
4034777.cif |
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Users of the data should acknowledge the original authors of the
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