Information card for entry 4103553

Structure parameters

• Formula: C35 H42 N2 O5 Ru S
• Calculated formula: C35 H41 N2 O5 Ru S
• SMILES: [Ru]123456([O]=C(C)CC(=O)OC)([NH2][C@@H]([C@H](N1S(=O)(=O)c1ccc(cc1)C)c1ccccc1)c1ccccc1)[cH]1[c]2([cH]3[c]4([cH]5[c]61C)C)C
• Title of publication: Mechanism of Enantioselective C-C Bond Formation with Bifunctional Chiral Ru Catalysts: NMR and DFT Study
• Authors of publication: Ilya D. Gridnev; Masahito Watanabe; Hui Wang; Takao Ikariya
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 16637 - 16650
• a: 9.319 ± 0.003 Å
• b: 14.771 ± 0.004 Å
• c: 23.304 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3207.8 ± 1.4 ų
• Cell temperature: 293.1 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: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No