Information card for entry 4034012

Structure parameters

• Formula: C12 H14 F3 N O2
• Calculated formula: C12 H14 F3 N O2
• Title of publication: Synthesis of Chiral β-Fluoroalkyl β-Amino Acid Derivatives via Palladium-Catalyzed Hydrogenation.
• Authors of publication: Chen, Mu-Wang; Yang, Qin; Deng, Zhihong; Ding, Qiuping; Peng, Yiyuan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 16
• Pages of publication: 10371 - 10379
• a: 15.4743 ± 0.0013 Å
• b: 5.3473 ± 0.0004 Å
• c: 15.7831 ± 0.0013 Å
• α: 90°
• β: 91.454 ± 0.004°
• γ: 90°
• Cell volume: 1305.56 ± 0.18 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: 0.064
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1437
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No