Information card for entry 4027085

Structure parameters

• Formula: C21 H16 Cl N O3 S
• Calculated formula: C21 H16 Cl N O3 S
• SMILES: Clc1ccc([C@@H]2N(S(=O)(=O)c3ccc(cc3)C)C(=O)c3ccccc23)cc1
• 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: 5.61505 ± 0.00011 Å
• b: 13.7153 ± 0.0003 Å
• c: 23.8616 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1837.63 ± 0.07 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: 0.03
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No