Information card for entry 7116533

Structure parameters

• Formula: C15 H15 Br F N O2 S
• Calculated formula: C15 H15 Br F N O2 S
• SMILES: Brc1ccc(C(CNS(=O)(=O)c2ccc(C)cc2)F)cc1
• Title of publication: Copper-catalyzed intermolecular and regioselective aminofluorination of styrenes: facile access to beta-fluoro-N-protected phenethylamines
• Authors of publication: Jorge Saavedra-Olavarria; Gean C. Arteaga; Jhon J. Lopez; Edwin G. Perez
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 3379
• a: 11.571 ± 0.002 Å
• b: 5.2088 ± 0.001 Å
• c: 26.139 ± 0.005 Å
• α: 90°
• β: 93.278 ± 0.002°
• γ: 90°
• Cell volume: 1572.8 ± 0.5 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.1504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0549
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No