Information card for entry 4023170

Structure parameters

• Common name: Tri(1S)-(+)-10-CSA Salt
• Formula: C102 H134 N4 O16 S4
• Calculated formula: C102 H122 N4 O16 S4
• SMILES: [C@H](c1c(cccc1)C)([C@H](c1c(cccc1)C)[NH3+])[NH3+].CC1(C)[C@H]2CC(=O)[C@@]1(CC2)CS(=O)(=O)[O-].CC1(C)[C@H]2CC(=O)[C@@]1(CC2)CS(=O)(=O)[O-].c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Optical Resolution of (\±)-1,2-Bis(2-methylphenyl)ethylene-1,2-diamine as a Chiral Framework for 2-Iminoimidazolidine with 2-Methylphenyl Pendant and the Guanidine-Catalyzed Asymmetric Michael Reaction of tert-Butyl Diphenyliminoacetate and Ethyl Acrylate
• Authors of publication: Akemi Ryoda; Nana Yajima; Toyokazu Haga; Takuya Kumamoto; Waka Nakanishi; Masatoshi Kawahata; Kentaro Yamaguchi; Tsutomu Ishikawa
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 133 - 141
• a: 13.038 ± 0.003 Å
• b: 14.627 ± 0.003 Å
• c: 16.662 ± 0.006 Å
• α: 105.818 ± 0.004°
• β: 99.498 ± 0.004°
• γ: 114.094 ± 0.002°
• Cell volume: 2649.2 ± 1.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No