Information card for entry 4122020

Structure parameters

• Formula: C12 H15 Br F N O
• Calculated formula: C12 H15 Br F N O
• SMILES: Brc1ccc(NC(=O)[C@@](F)(C(C)C)C)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: 8.4495 ± 0.0007 Å
• b: 5.1247 ± 0.0004 Å
• c: 14.4009 ± 0.0012 Å
• α: 90°
• β: 95.193 ± 0.004°
• γ: 90°
• Cell volume: 621.02 ± 0.09 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No