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Information card for entry 2242288
Preview
| Coordinates | 2242288.cif |
|---|---|
| Structure factors | 2242288.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | <i>cis</i>-Bicyclo[5.1.0]octan-4-yl 4-bromobenzenesulfonate |
|---|---|
| Formula | C14 H17 Br O3 S |
| Calculated formula | C14 H17 Br O3 S |
| SMILES | Brc1ccc(S(=O)(=O)OC2CC[C@H]3[C@@H](CC2)C3)cc1 |
| Title of publication | Crystal structures of two bicyclo[5.1.0]octanes: potassium <i>trans</i>-bicyclo[5.1.0]octane-4-carboxylate monohydrate and <i>cis</i>-bicyclo[5.1.0]octan-4-yl 4-bromobenzenesulfonate |
| Authors of publication | Corfield, Peter W. R.; Kershaw, Richard A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 9 |
| Pages of publication | 1357 - 1362 |
| a | 12.829 ± 0.001 Å |
| b | 9.759 ± 0.001 Å |
| c | 11.73 ± 0.002 Å |
| α | 90° |
| β | 95.74 ± 0.01° |
| γ | 90° |
| Cell volume | 1461.2 ± 0.3 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0309 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0887 |
| Weighted residual factors for all reflections included in the refinement | 0.0905 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242288.cif 2242288.hkl |
| 199898 | 2017-08-23 | cif/ hkl/ Adding structures of 2242287, 2242288 via cif-deposit CGI script. |
2242288.cif 2242288.hkl |
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Users of the data should acknowledge the original authors of the
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