Information card for entry 1566956

Structure parameters

• Formula: C15 H12 F3 N O4
• Calculated formula: C15 H12 F3 N O4
• Title of publication: Dynamic kinetic resolution of transient hemiketals: a strategy for the desymmetrisation of prochiral oxetanols
• Authors of publication: Sandvoß, Alexander; Maag, Henning; Daniliuc, Constantin G.; Schollmeyer, Dieter; Wahl, Johannes M.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 13.5889 ± 0.0003 Å
• b: 9.9317 ± 0.0002 Å
• c: 20.9678 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2829.83 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No