Information card for entry 1506668

Structure parameters

• Formula: C12 H11 Br O2
• Calculated formula: C12 H11 Br O2
• SMILES: Br[C@@]12C[C@@]1(C(=O)O[C@@H]2c1ccccc1)C.Br[C@]12C[C@]1(C(=O)O[C@H]2c1ccccc1)C
• Title of publication: Stereoselective functionalization of cyclopropane derivatives using bromine/magnesium and sulfoxide/magnesium exchange reactions.
• Authors of publication: Kopp, Felix; Sklute, Genia; Polborn, Kurt; Marek, Ilan; Knochel, Paul
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 17
• Pages of publication: 3789 - 3791
• a: 7.0914 ± 0.0014 Å
• b: 24.615 ± 0.005 Å
• c: 6.3857 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1114.7 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0916
• 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