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Information card for entry 7125247
Preview
| Coordinates | 7125247.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H17 N O2 S |
|---|---|
| Calculated formula | C16 H17 N O2 S |
| Title of publication | Achieving regio- and stereo-control in the fluorination of aziridines under acidic conditions. |
| Authors of publication | Okoromoba, Otome E.; Li, Zhou; Robertson, Nicole; Mashuta, Mark S.; Couto, Uenifer R.; Tormena, Cláudio F; Xu, Bo; Hammond, Gerald B. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2016 |
| Journal volume | 52 |
| Journal issue | 91 |
| Pages of publication | 13353 - 13356 |
| a | 7.3082 ± 0.0002 Å |
| b | 12.667 ± 0.0004 Å |
| c | 7.9739 ± 0.0003 Å |
| α | 90° |
| β | 102.802 ± 0.003° |
| γ | 90° |
| Cell volume | 719.82 ± 0.04 Å3 |
| Cell temperature | 100.5 ± 0.6 K |
| Ambient diffraction temperature | 100.5 ± 0.6 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.026 |
| Residual factor for significantly intense reflections | 0.0254 |
| Weighted residual factors for significantly intense reflections | 0.0581 |
| Weighted residual factors for all reflections included in the refinement | 0.0585 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7125247.cif |
| 234625 | 2019-11-23 | cif/ Adding structures of 7125245, 7125246, 7125247, 7125248 via cif-deposit CGI script. |
7125247.cif |
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Users of the data should acknowledge the original authors of the
structural data.