Information card for entry 1547576

Structure parameters

• Formula: C21 H19 Br N2 O6
• Calculated formula: C21 H19 Br N2 O6
• SMILES: Brc1cccc(/C=N/[C@@H](C(=O)OC)CC(=C\c2ccc(cc2)N(=O)=O)/C(=O)OC)c1
• Title of publication: Asymmetric Synthesis of Glutamic Acid Derivatives by Silver-Catalyzed Conjugate Addition-Elimination Reactions.
• Authors of publication: Yuan, Yang; Yu, Bo; Bai, Xing-Feng; Xu, Zheng; Zheng, Zhan-Jiang; Cui, Yu-Ming; Cao, Jian; Xu, Li-Wen
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 18
• Pages of publication: 4896 - 4899
• a: 7.04 ± 0.009 Å
• b: 7.063 ± 0.009 Å
• c: 10.762 ± 0.013 Å
• α: 83.24 ± 0.02°
• β: 79.64 ± 0.02°
• γ: 79.5 ± 0.02°
• Cell volume: 515.6 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0835
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for significantly intense reflections: 0.2095
• Weighted residual factors for all reflections included in the refinement: 0.2247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No