Information card for entry 1501973

Structure parameters

• Formula: C20 H21 Br N2 O6
• Calculated formula: C20 H21 Br N2 O6
• SMILES: Brc1ccc(c(c1)N[C@H]1c2c(cccc2)O[C@H]([C@]1(C)N(=O)=O)CC(=O)OCC)O
• Title of publication: Catalytic asymmetric aza-Michael-Michael addition cascade: enantioselective synthesis of polysubstituted 4-aminobenzopyrans.
• Authors of publication: Wang, Xu-Fan; An, Jing; Zhang, Xiao-Xiao; Tan, Fen; Chen, Jia-Rong; Xiao, Wen-Jing
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 808 - 811
• a: 8.8643 ± 0.0009 Å
• b: 11.8667 ± 0.0012 Å
• c: 10.0142 ± 0.0011 Å
• α: 90°
• β: 107.486 ± 0.002°
• γ: 90°
• Cell volume: 1004.72 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0581
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No