Information card for entry 1513707

Structure parameters

• Formula: C20 H13 F6 N O6
• Calculated formula: C20 H13 F6 N O6
• Title of publication: Effect of the trifluoromethyl group on torquoselectivity in the 4π ring-opening reaction of oxetenes: stereoselective synthesis of tetrasubstituted olefins
• Authors of publication: Aikawa, Kohsuke; Shimizu, Natsumi; Honda, Kazuya; Hioki, Yūta; Mikami, Koichi
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 410
• a: 10.5731 ± 0.0007 Å
• b: 28.9962 ± 0.0019 Å
• c: 13.1962 ± 0.0009 Å
• α: 90°
• β: 94.339 ± 0.004°
• γ: 90°
• Cell volume: 4034.1 ± 0.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.059
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No