Information card for entry 4027086

Structure parameters

• Formula: C21 H16 F N O3 S
• Calculated formula: C21 H16 F N O3 S
• SMILES: S(=O)(=O)(N1C(=O)c2ccccc2[C@@H]1c1ccc(F)cc1)c1ccc(cc1)C
• 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: 5.75921 ± 0.0001 Å
• b: 13.2454 ± 0.0003 Å
• c: 23.194 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1769.31 ± 0.06 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No