Information card for entry 4027082

Structure parameters

• Formula: C20 H17 Br F N O2 S
• Calculated formula: C20 H17 Br F N O2 S
• SMILES: Brc1ccc(F)cc1[C@@H](NS(=O)(=O)c1ccc(cc1)C)c1ccccc1
• Title of publication: Rh(I)-Catalyzed Asymmetric Synthesis of 3-Substituted Isoindolinones through CO Gas-Free Aminocarbonylation
• Authors of publication: Masahiko Fujioka; Tsumoru Morimoto; Takayuki Tsumagari; Hiroki Tanimoto; Yasuhiro Nishiyama; Kiyomi Kakiuchi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2911 - 2923
• a: 8.82088 ± 0.00016 Å
• b: 17.5456 ± 0.0004 Å
• c: 11.9169 ± 0.0003 Å
• α: 90°
• β: 93.8914 ± 0.0007°
• γ: 90°
• Cell volume: 1840.1 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No