Information card for entry 4514169

Structure parameters

• Formula: C42 H29 Cl F6 N2 O3
• Calculated formula: C42 H29 Cl F6 N2 O3
• Title of publication: Lewis-Base-Catalyzed Asymmetric [3 + 3] Annulation Reaction of Morita‒Baylis‒Hillman Carbonates: Enantioselective Synthesis of Spirocyclohexenes
• Authors of publication: Yang, Wenjun; Sun, Wei; Zhang, Cheng; Wang, Qijun; Guo, Zhenyan; Mao, Biming; Liao, Jianning; Guo, Hongchao
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 5
• Pages of publication: 3142
• a: 8.9232 ± 0.0014 Å
• b: 17.371 ± 0.003 Å
• c: 23.537 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3648.4 ± 1.1 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0556
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No