Information card for entry 1503839

Structure parameters

• Formula: C14 H16 Br N O3
• Calculated formula: C14 H16 Br N O3
• SMILES: Brc1ccc([C@@H]([C@H]2C(=O)CCCC2)CN(=O)=O)cc1
• Title of publication: Rational design of organocatalyst: highly stereoselective Michael addition of cyclic ketones to nitroolefins.
• Authors of publication: Tan, Bin; Zeng, Xiaofei; Lu, Yunpeng; Chua, Pei Juan; Zhong, Guofu
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 1927 - 1930
• a: 5.5253 ± 0.0003 Å
• b: 8.5106 ± 0.0004 Å
• c: 30.7793 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1447.35 ± 0.11 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0539
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No