Information card for entry 7112863

Structure parameters

• Formula: C19 H18 Br N O3
• Calculated formula: C19 H18 Br N O3
• SMILES: Brc1ccc(cc1)[C@@H]([C@@]1(CCCC1=O)c1ccccc1)CN(=O)=O
• Title of publication: Organocatalytic asymmetric Michael addition of alpha-aryl cyclopentanones to nitroolefins for construction of adjacent quaternary and tertiary stereocenters.
• Authors of publication: Dong, Xiu-Qin; Teng, Huai-Long; Tong, Min-Chao; Huang, He; Tao, Hai-Yan; Wang, Chun-Jiang
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 36
• Pages of publication: 6840 - 6842
• a: 8.367 ± 0.004 Å
• b: 13.132 ± 0.006 Å
• c: 16.078 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1766.6 ± 1.5 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: 0.0447
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No