Information card for entry 1518946

Structure parameters

• Formula: C11 H9 F3 N2 O
• Calculated formula: C11 H9 F3 N2 O
• 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: 11.5587 ± 0.0013 Å
• b: 11.8263 ± 0.0013 Å
• c: 17.672 ± 0.002 Å
• α: 92.233 ± 0.003°
• β: 102.972 ± 0.003°
• γ: 108.187 ± 0.002°
• Cell volume: 2220.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.096
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1578
• Weighted residual factors for all reflections included in the refinement: 0.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No