Information card for entry 4027067

Structure parameters

• Formula: C25 H26 N2 O2 S
• Calculated formula: C25 H26 N2 O2 S
• SMILES: S(=O)(=O)(N1[C@@]2(CN(c3ccccc3)C[C@@H]2CC1)c1ccccc1)c1ccc(C)cc1
• Title of publication: Asymmetric Michael Addition of α-Substituted Isocyanoacetates with Maleimides Catalyzed by Chiral Tertiary Amine Thiourea
• Authors of publication: Jian-Fei Bai; Liang-Liang Wang; Lin Peng; Yun-Long Guo; Li-Na Jia; Fang Tian; Guang-Yun He; Xiao-Ying Xu; Li-Xin Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2947 - 2953
• a: 9.1977 ± 0.0012 Å
• b: 10.4095 ± 0.0013 Å
• c: 21.851 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2092.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No