Information card for entry 1569919

Structure parameters

• Formula: C26 H24 Br2 N2 O2 S
• Calculated formula: C26 H24 Br2 N2 O2 S
• Title of publication: Chemodivergence in Pd-catalyzed desymmetrization of allenes: enantioselective [4+3] cycloaddition, desymmetric allenylic substitution and enynylation.
• Authors of publication: Luo, Pengfei; Li, Long; Mao, Xinfang; Sun, Zheng; Wang, Yingcheng; Peng, Fangzhi; Shao, Zhihui
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 39
• Pages of publication: 10812 - 10823
• a: 5.8154 ± 0.0007 Å
• b: 17.4 ± 0.002 Å
• c: 23.776 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2405.8 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0661
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No