Information card for entry 4038852

Structure parameters

• Formula: C15 H11 Br O2
• Calculated formula: C15 H11 Br O2
• Title of publication: TfOH-Catalyzed Cascade C-H Activation/Lactonization of Phenols with alpha-Aryl-alpha-Diazoesters: Rapid Access to alpha-Aryl Benzofuranones.
• Authors of publication: Hu, Sha; Lu, Zuolin; Liu, Minjie; Xu, Hanlin; Wu, Jiale; Chen, Fener
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 9.5102 ± 0.0005 Å
• b: 8.4541 ± 0.0005 Å
• c: 16.722 ± 0.0009 Å
• α: 90°
• β: 104.133 ± 0.002°
• γ: 90°
• Cell volume: 1303.76 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No