Information card for entry 7154142

Structure parameters

• Formula: C43.25 H32.5 Cl0.5 F6 O6
• Calculated formula: C43.25 H32.5 Cl0.5 F6 O6
• Title of publication: Construction of dispirocyclohexanes via amine-catalyzed [2 + 2 + 2] annulations of Morita-Baylis-Hillman acetates with exocyclic alkenes.
• Authors of publication: Chen, Rongshun; Xu, Silong; Fan, Xia; Li, Hanyuan; Tang, Yuhai; He, Zhengjie
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 398 - 408
• a: 12.174 ± 0.002 Å
• b: 21.206 ± 0.004 Å
• c: 14.57 ± 0.003 Å
• α: 90°
• β: 92.65 ± 0.03°
• γ: 90°
• Cell volume: 3757.4 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No