Information card for entry 1501876

Structure parameters

• Formula: C21 H20 Br N O4
• Calculated formula: C21 H20 Br N O4
• SMILES: Brc1ccc([C@@H]2[C@H](C(=O)N3[C@](OCc4c3cccc4)(C2)C)C(=O)OC)cc1
• Title of publication: Diastereo- and enantioselective synthesis of oxazine and oxazolidine derivatives with a chiral quaternary carbon center under multifunctional catalysis.
• Authors of publication: Jin, Zhichao; Wang, Xiao; Huang, Huicai; Liang, Xinmiao; Ye, Jinxing
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 4
• Pages of publication: 564 - 567
• a: 7.5957 ± 0.0013 Å
• b: 11.494 ± 0.002 Å
• c: 21.526 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1879.3 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0879
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.811
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No