Information card for entry 7104608

Structure parameters

• Formula: C18 H16 Br N O5
• Calculated formula: C18 H16 Br N O5
• SMILES: Brc1ccc(C(=O)C[C@H](CN(=O)=O)C(=O)OCc2ccccc2)cc1
• Title of publication: Highly enantioselective organocatalytic Michael addition of nitroalkanes to 4-oxo-enoates.
• Authors of publication: Lu, Hai-Hua; Wang, Xu-Fan; Yao, Chang-Jiang; Zhang, Jian-Ming; Wu, Hong; Xiao, Wen-Jing
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 28
• Pages of publication: 4251 - 4253
• a: 5.6235 ± 0.0008 Å
• b: 39.442 ± 0.006 Å
• c: 8.0098 ± 0.0012 Å
• α: 90°
• β: 90.031 ± 0.001°
• γ: 90°
• Cell volume: 1776.6 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0835
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No