Information card for entry 7107767

Structure parameters

• Formula: C11 H11 Br O2
• Calculated formula: C11 H11 Br O2
• SMILES: Br[C@@H]([C@@H]1OC(=O)CC1)c1ccccc1
• Title of publication: Enantioselective bromolactonization of cis-1,2-disubstituted olefinic acids using an amino-thiocarbamate catalyst
• Authors of publication: Chong Kiat Tan; Chen Cheng Le; Ying-Yeung Yeung
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 5793
• a: 8.7478 ± 0.0007 Å
• b: 11.7579 ± 0.001 Å
• c: 10.7912 ± 0.0009 Å
• α: 90°
• β: 106.206 ± 0.002°
• γ: 90°
• Cell volume: 1065.83 ± 0.15 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No