Information card for entry 1577212

Structure parameters

• Formula: C40 H35 Br2 Cl2 N O3
• Calculated formula: C40 H35 Br2 Cl2 N O3
• Title of publication: De novo construction of C-O axial chirality via cobalt-catalyzed atroposelective C-H activation/annulation
• Authors of publication: Zhang, Yanbo; Xie, Yichao; Guo, Baicheng; Dou, Yingchao; Yang, Dandan; Niu, Jun-Long
• Journal of publication: Chemical Science
• Year of publication: 2026
• a: 9.1083 ± 0.0001 Å
• b: 12.7991 ± 0.0001 Å
• c: 30.4943 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3554.97 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0281
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No