Information card for entry 4027066

Structure parameters

• Formula: C21 H17 Br N2 O4
• Calculated formula: C21 H17 Br N2 O4
• SMILES: Brc1ccc(N2C(=O)[C@@H]([C@]([N]#[C])(C(=O)OCC)c3ccccc3)CC2=O)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: 6.611 ± 0.003 Å
• b: 14.222 ± 0.006 Å
• c: 20.57 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1934 ± 1.5 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: 0.143
• Residual factor for significantly intense reflections: 0.0952
• Weighted residual factors for significantly intense reflections: 0.2499
• Weighted residual factors for all reflections included in the refinement: 0.279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No