Information card for entry 1565125

Structure parameters

• Formula: C25 H25 Br N2 O3
• Calculated formula: C25 H25 Br N2 O3
• Title of publication: Organocatalytic cycloaddition–elimination cascade for atroposelective construction of heterobiaryls
• Authors of publication: Xu, Wen-Lei; Zhao, Wei-Ming; Zhang, Ru-Xia; Chen, Jie; Zhou, Ling
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 20.765 ± 0.002 Å
• b: 7.8674 ± 0.0008 Å
• c: 13.6282 ± 0.0013 Å
• α: 90°
• β: 110.216 ± 0.005°
• γ: 90°
• Cell volume: 2089.2 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1245
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No