Information card for entry 1513482

Structure parameters

• Formula: C21 H21 Br N2 O4
• Calculated formula: C21 H21 Br N2 O4
• SMILES: Brc1ccc2c(c([C@](C(=O)OC(C)(C)C)(CN(=O)=O)c3ccccc3)c[nH]2)c1
• Title of publication: Asymmetric Friedel-Crafts Alkylation of α-Substituted β-Nitroacrylates: Access to β(2,2)-Amino Acids Bearing Indolic All-Carbon Quaternary Stereocenters
• Authors of publication: Weng, Jian-Quan; Deng, Qiao-Man; Wu, Liang; Xu, Kai; Wu, Hao; Liu, Ren-Rong; Gao, Jian-Rong; Jia, Yi-Xia
• Journal of publication: Organic Letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 3
• Pages of publication: 776 - 779
• a: 10.0332 ± 0.0004 Å
• b: 8.471 ± 0.0004 Å
• c: 12.9591 ± 0.0006 Å
• α: 90°
• β: 107.322 ± 0.004°
• γ: 90°
• Cell volume: 1051.46 ± 0.08 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.792
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No