Information card for entry 4128276

Structure parameters

• Formula: C14 H16 F5 N O
• Calculated formula: C14 H16 F5 N O
• SMILES: FC(F)(C[C@H]1N(c2ccc(OC)cc2)CCC1)C(F)(F)F
• Title of publication: Enantiodivergent α-Amino C-H Fluoroalkylation Catalyzed by Engineered Cytochrome P450s.
• Authors of publication: Zhang, Juner; Huang, Xiongyi; Zhang, Ruijie K.; Arnold, Frances H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 25
• Pages of publication: 9798 - 9802
• a: 8.7849 ± 0.0011 Å
• b: 5.4108 ± 0.0008 Å
• c: 14.8752 ± 0.0019 Å
• α: 90°
• β: 98.627 ± 0.007°
• γ: 90°
• Cell volume: 699.07 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0279
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No