Information card for entry 1513704

Structure parameters

• Formula: C19 H14 F3 N O5
• Calculated formula: C19 H14 F3 N O5
• SMILES: FC(F)(F)C1(OC(=C1C)c1ccccc1)COC(=O)c1ccc(N(=O)=O)cc1
• 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: 5.512 ± 0.003 Å
• b: 10.789 ± 0.007 Å
• c: 14.89 ± 0.009 Å
• α: 88.566 ± 0.012°
• β: 81.672 ± 0.012°
• γ: 83.072 ± 0.009°
• Cell volume: 869.7 ± 0.9 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No