Information card for entry 7151687

Structure parameters

• Formula: C20 H16 Br N O5
• Calculated formula: C20 H16 Br N O5
• SMILES: Brc1c([C@H]2C[C@@H]3OC(=O)c4c(N3C(=O)[C@@H]2C(=O)OC)cccc4)cccc1
• Title of publication: A one-pot asymmetric organocatalytic tandem reaction for the synthesis of oxazine derivatives.
• Authors of publication: Jin, Zhichao; Yu, Feng; Wang, Xiao; Huang, Huicai; Luo, Xiaoyan; Liang, Xinmiao; Ye, Jinxing
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 1809 - 1816
• a: 8.2259 ± 0.0012 Å
• b: 12.3386 ± 0.0017 Å
• c: 9.1136 ± 0.0013 Å
• α: 90°
• β: 97.552 ± 0.002°
• γ: 90°
• Cell volume: 917 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0661
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 0.896
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No