Information card for entry 7112041

Structure parameters

• Common name: 7K
• Formula: C20 H17 Br F3 N O3 S
• Calculated formula: C20 H17 Br F3 N O3 S
• Title of publication: Catalytic enantioselective trifluoromethylthiolation of oxindoles using shelf-stable N-(trifluoromethylthio)phthalimide and a cinchona alkaloid catalyst
• Authors of publication: Magnus Rueping; Xiangqian Liu; Teerawut Bootwicha; Roman Pluta; Carina Merkens
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2508
• a: 9.785 ± 0.0008 Å
• b: 14.3183 ± 0.0011 Å
• c: 14.4323 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2022 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No