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Information card for entry 7121750
Preview
| Coordinates | 7121750.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (E)-3-(2-Nitrostyryl)isoxazole-5-sulfonyl fluoride |
|---|---|
| Formula | C11 H7 F N2 O5 S |
| Calculated formula | C11 H7 F N2 O5 S |
| Title of publication | 1-Bromoethene-1-sulfonyl fluoride (BESF) is another good connective hub for SuFEx click chemistry. |
| Authors of publication | Smedley, Christopher J.; Giel, Marie-Claire; Molino, Andrew; Barrow, Andrew S.; Wilson, David J. D.; Moses, John E. |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 47 |
| Pages of publication | 6020 - 6023 |
| a | 8.2004 ± 0.0016 Å |
| b | 11.919 ± 0.002 Å |
| c | 12.4 ± 0.003 Å |
| α | 93.86 ± 0.03° |
| β | 93.52 ± 0.03° |
| γ | 95.79 ± 0.03° |
| Cell volume | 1200.2 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0415 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
7121750.cif |
| 228330 | 2019-11-17 | cif/ Updating files of 7121750 Original log message: Adding full bibliography for 7121750.cif. |
7121750.cif |
| 207968 | 2018-05-25 | cif/ Adding structures of 7121750 via cif-deposit CGI script. |
7121750.cif |
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Users of the data should acknowledge the original authors of the
structural data.