Information card for entry 1518947

Structure parameters

• Formula: C10 H9 F3 N2 O
• Calculated formula: C10 H9 F3 N2 O
• SMILES: FC(F)(F)[C@H]1NN(C(=O)C1)c1ccccc1
• Title of publication: Pd-catalyzed asymmetric hydrogenation of fluorinated aromatic pyrazol-5-ols via capture of active tautomers
• Authors of publication: Chen, Zhang-Pei; Chen, Mu-Wang; Shi, Lei; Yu, Chang-Bin; Zhou, Yong-Gui
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 6
• Pages of publication: 3415
• a: 9.0634 ± 0.0015 Å
• b: 5.8062 ± 0.0011 Å
• c: 9.8369 ± 0.0015 Å
• α: 90°
• β: 90.567 ± 0.012°
• γ: 90°
• Cell volume: 517.63 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No