Information card for entry 2242288

Structure parameters

• 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 ų
• 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