Information card for entry 7117763

Structure parameters

• Formula: C21 H20 Br2 O4 S
• Calculated formula: C21 H20 Br2 O4 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)Oc1c(cc(cc1C(=O)[C@H]1C[C@@H]2CC[C@H]1C2)Br)Br
• Title of publication: Stereoselective hydroacylation of bicyclic alkenes with 2-hydroxybenzaldehydes catalyzed by hydroxoiridium/diene complexes.
• Authors of publication: Nagamoto, Midori; Nishimura, Takahiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 72
• Pages of publication: 13791 - 13794
• a: 10.927 ± 0.003 Å
• b: 19.507 ± 0.004 Å
• c: 19.81 ± 0.006 Å
• α: 90°
• β: 105.742 ± 0.008°
• γ: 90°
• Cell volume: 4064.2 ± 1.9 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.0367
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No