Information card for entry 7156643

Structure parameters

• Chemical name: (R)-3-(4-bromophenyl)isobenzofuran-1(3H)-one
• Formula: C14 H9 Br O2
• Calculated formula: C14 H9 Br O2
• Title of publication: Catalytic asymmetric synthesis of 3-aryl phthalides enabled by arylation-lactonization of 2-formylbenzoates.
• Authors of publication: Carlos, Andressa M. M.; Stieler, Rafael; Lüdtke, Diogo S
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 2
• Pages of publication: 283 - 289
• a: 6.1663 ± 0.0003 Å
• b: 11.1767 ± 0.0006 Å
• c: 16.5802 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1142.69 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0189
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No