Information card for entry 4128042

Structure parameters

• Formula: C10 H10 F N O2
• Calculated formula: C10 H10 F N O2
• SMILES: Fc1ccc2NCC(C(=O)O)Cc2c1
• Title of publication: Traceless Electrophilic Amination for the Synthesis of Unprotected Cyclic β-Amino Acids.
• Authors of publication: Yu, Jin-Sheng; Espinosa, Miguel; Noda, Hidetoshi; Shibasaki, Masakatsu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 26
• Pages of publication: 10530 - 10537
• a: 20.7185 ± 0.0005 Å
• b: 9.3045 ± 0.0001 Å
• c: 12.4912 ± 0.0003 Å
• α: 90°
• β: 133.858 ± 0.004°
• γ: 90°
• Cell volume: 1736.31 ± 0.13 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0371
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No