Information card for entry 4027090

Structure parameters

• Formula: C22 H19 N O4 S
• Calculated formula: C22 H19 N O4 S
• SMILES: S(=O)(=O)(N1C(=O)c2cc(OC)ccc2[C@@H]1c1ccccc1)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: 8.57844 ± 0.00019 Å
• b: 5.82241 ± 0.00012 Å
• c: 18.8022 ± 0.0005 Å
• α: 90°
• β: 100.163 ± 0.0007°
• γ: 90°
• Cell volume: 924.38 ± 0.04 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• 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: 0.0308
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No