Information card for entry 1506293

Structure parameters

• Formula: C9 H10 F3 N O
• Calculated formula: C9 H10 F3 N O
• SMILES: O[C@H](C(F)(F)F)[C@H](C)c1ncccc1
• Title of publication: Highly enantioselective transfer hydrogenation of fluoroalkyl ketones.
• Authors of publication: Sterk, Damjan; Stephan, Michel; Mohar, Barbara
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 26
• Pages of publication: 5935 - 5938
• a: 6.6648 ± 0.0001 Å
• b: 8.1816 ± 0.0002 Å
• c: 18.7439 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1022.08 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0538
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No