Information card for entry 7132343

Structure parameters

• Formula: C94 H80 Br2 N2 O14 S2
• Calculated formula: C94 H80 Br2 N2 O14 S2
• Title of publication: Copper-catalyzed atroposelective formal [4+1] annulation of 1,2-diketones with vinyl cations
• Authors of publication: Wang, Ze-Shu; Xu, Hao-Jin; Chen, Yang-Bo; Ye, Long-Wu; Zhou, Bo; Qian, Peng-Cheng
• Journal of publication: Chemical Communications
• Year of publication: 2023
• a: 13.2375 ± 0.0003 Å
• b: 13.737 ± 0.0003 Å
• c: 14.5028 ± 0.0003 Å
• α: 97.822 ± 0.002°
• β: 104.257 ± 0.002°
• γ: 117.863 ± 0.002°
• Cell volume: 2160.41 ± 0.1 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No