Information card for entry 4514752

Structure parameters

• Formula: C10 H9 Br O3
• Calculated formula: C10 H9 Br O3
• SMILES: Brc1ccc([C@H]2OC(=O)C[C@@H]2O)cc1
• Title of publication: Enantioselective Epoxidation of β,γ-Unsaturated Carboxylic Acids by a Cooperative Binuclear Titanium Complex
• Authors of publication: Sawano, Takahiro; Yamamoto, Hisashi
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 3384
• a: 4.7773 ± 0.0019 Å
• b: 16.685 ± 0.007 Å
• c: 6.289 ± 0.003 Å
• α: 90°
• β: 104.66 ± 0.01°
• γ: 90°
• Cell volume: 485 ± 0.4 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0372
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0733
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No