Information card for entry 4516233

Structure parameters

• Formula: C11 H11 Br O2
• Calculated formula: C11 H11 Br O2
• SMILES: Brc1ccc([C@@H]2CC(=O)O[C@H]2C)cc1
• Title of publication: Stereoconvergent Conjugate Addition of Arylboronic Acids to α-Angelica Lactone Derivatives: Synthesis of Stereochemically Complex γ-Butyrolactones
• Authors of publication: Griswold, Jessica A.; Johnson, Jeffrey S.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Pages of publication: 11614
• a: 6.1359 ± 0.0001 Å
• b: 7.2261 ± 0.0001 Å
• c: 23.2488 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1030.82 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.021
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for all reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.0569
• Weighted residual factors for all reflections included in the refinement: 0.0569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.2133
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No