Information card for entry 7158041

Structure parameters

• Formula: C14 H9 Br O2
• Calculated formula: C14 H9 Br O2
• Title of publication: Enantioselective synthesis of 3-aryl-phthalides through a nickel-catalyzed stereoconvergent cross-coupling reaction.
• Authors of publication: Xu, Si-Yu; Zhang, Rui; Zhang, Shu-Sheng; Feng, Chen-Guo
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 20
• Pages of publication: 4492 - 4496
• a: 6.2023 ± 0.0013 Å
• b: 11.202 ± 0.002 Å
• c: 16.755 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1164.1 ± 0.4 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 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: 0.1044
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No