Information card for entry 4514164

Structure parameters

• Formula: C55 H44 Cl2 N2 O4
• Calculated formula: C55 H44 Cl2 N2 O4
• Title of publication: Enantioselective Synthesis of Indole-Based Biaryl Atropisomers via Palladium-Catalyzed Dynamic Kinetic Intramolecular C‒H Cyclization
• Authors of publication: He, Congfa; Hou, Mengqing; Zhu, Zixi; Gu, Zhenhua
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 5316
• a: 22.1203 ± 0.0005 Å
• b: 7.6123 ± 0.0001 Å
• c: 16.3803 ± 0.0004 Å
• α: 90°
• β: 127.077 ± 0.004°
• γ: 90°
• Cell volume: 2200.58 ± 0.14 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 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: 0.0371
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No