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Information card for entry 7125245
Preview
| Coordinates | 7125245.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H20 F N O2 S |
|---|---|
| Calculated formula | C14 H20 F 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 | 7.9327 ± 0.00019 Å |
| b | 9.5312 ± 0.0002 Å |
| c | 19.6547 ± 0.0005 Å |
| α | 90° |
| β | 100.885 ± 0.002° |
| γ | 90° |
| Cell volume | 1459.32 ± 0.06 Å3 |
| Cell temperature | 99.9 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0432 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0902 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| 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. |
7125245.cif |
| 234625 | 2019-11-23 | cif/ Adding structures of 7125245, 7125246, 7125247, 7125248 via cif-deposit CGI script. |
7125245.cif |
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Users of the data should acknowledge the original authors of the
structural data.