Information card for entry 1559548

Structure parameters

• Formula: C13 H15 Br F N O
• Calculated formula: C13 H15 Br F N O
• SMILES: Brc1ccc(C(=O)NC2CCC(F)CC2)cc1
• Title of publication: Development of a Scalable Synthesis of trans-4-Fluorocyclohexylamine via Directed Hydrogenation
• Authors of publication: Leung, Joyce C.; Nguyen, Thach T.; Krawiec, Mariusz; Gao, Donghong A.; Reeves, Jonathan T.
• Journal of publication: Organic Process Research & Development
• Year of publication: 2020
• a: 16.2421 ± 0.0011 Å
• b: 5.0967 ± 0.0004 Å
• c: 30.102 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2491.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295.15 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No