Information card for entry 7112287

Structure parameters

• Formula: C21 H20 Br N O6
• Calculated formula: C21 H20 Br N O6
• Title of publication: Highly diastereoselective and enantioselective direct Michael addition of phthalide derivatives to nitroolefins.
• Authors of publication: Luo, Jie; Wang, Haifei; Zhong, Fangrui; Kwiatkowski, Jacek; Xu, Li-Wen; Lu, Yixin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 51
• Pages of publication: 5775 - 5777
• a: 14.0971 ± 0.0008 Å
• b: 10.1806 ± 0.0006 Å
• c: 15.1958 ± 0.0009 Å
• α: 90°
• β: 91.922 ± 0.002°
• γ: 90°
• Cell volume: 2179.6 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0916
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No