Information card for entry 4123894

Structure parameters

• Formula: C26 H24 F N3 O3
• Calculated formula: C26 H24 F N3 O3
• SMILES: F[C@H]([C@H](N1C(=O)c2ccccc2C1=O)C(=O)NC(c1ncccc1)(C)C)c1ccc(cc1)C
• Title of publication: Stereoselective Synthesis of Chiral β-Fluoro α-Amino Acids via Pd(II)-Catalyzed Fluorination of Unactivated Methylene C(sp(3))-H Bonds: Scope and Mechanistic Studies.
• Authors of publication: Zhang, Qi; Yin, Xue-Song; Chen, Kai; Zhang, Shuo-Qing; Shi, Bing-Feng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 25
• Pages of publication: 8219 - 8226
• a: 12.1939 ± 0.0008 Å
• b: 14.0887 ± 0.0009 Å
• c: 13.9512 ± 0.0013 Å
• α: 90°
• β: 104.752 ± 0.008°
• γ: 90°
• Cell volume: 2317.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0703
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No