Information card for entry 4122021

Structure parameters

• Formula: C16 H15 Cl F N O
• Calculated formula: C16 H15 Cl F N O
• SMILES: Clc1ccc([C@@](F)(C(=O)Nc2ccccc2)CC)cc1
• Title of publication: Enantioselective Nucleophile-Catalyzed Synthesis of Tertiary Alkyl Fluorides via the α-Fluorination of Ketenes: Synthetic and Mechanistic Studies.
• Authors of publication: Lee, Sarah Yunmi; Neufeind, Stefan; Fu, Gregory C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 25
• Pages of publication: 8899 - 8902
• a: 21.7099 ± 0.0011 Å
• b: 21.7099 ± 0.0011 Å
• c: 5.3925 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2201.1 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.0989
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No