Information card for entry 4134535

Structure parameters

• Formula: C65.5 H61 Cl3 O2
• Calculated formula: C65.5 H61 Cl3 O2
• Title of publication: Enantioselective Allenoate-Claisen Rearrangement Using Chiral Phosphate Catalysts.
• Authors of publication: Miró, Javier; Gensch, Tobias; Ellwart, Mario; Han, Seo-Jung; Lin, Hsin-Hui; Sigman, Matthew S.; Toste, F. Dean
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 13
• Pages of publication: 6390 - 6399
• a: 11.6067 ± 0.0001 Å
• b: 26.8486 ± 0.0003 Å
• c: 8.9726 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2796.07 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No