Information card for entry 1506720

Structure parameters

• Formula: C13 H14 Br N O4
• Calculated formula: C13 H14 Br N O4
• SMILES: Brc1ccc(cc1)[C@H](CN(=O)=O)C(C(=O)C)C(=O)C
• Title of publication: Organocatalytic asymmetric Michael addition of 2,4-pentandione to nitroolefins.
• Authors of publication: Wang, Jian; Li, Hao; Duan, Wenhu; Zu, Liansuo; Wang, Wei
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 21
• Pages of publication: 4713 - 4716
• a: 16.5687 ± 0.0013 Å
• b: 5.235 ± 0.0004 Å
• c: 16.4498 ± 0.0013 Å
• α: 90°
• β: 92.787 ± 0.001°
• γ: 90°
• Cell volume: 1425.12 ± 0.19 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No