Information card for entry 4030455

Structure parameters

• Formula: C25 H23 Br2 N O5
• Calculated formula: C25 H23 Br2 N O5
• SMILES: c1(ccc(cc1)C(=O)C[C@@H](C(=O)c1ccc(cc1)Br)[C@H]1C=CC(=O)N1C(=O)OC(C)(C)C)Br
• Title of publication: Organocatalytic Enantioselective Direct Vinylogous Michael Addition of α,β-Unsaturated γ-Butyrolactam to β-Acyl Acrylates and 1,2-Diacylethylenes.
• Authors of publication: Chen, Yi-Ru; Das, Utpal; Liu, Meng-Hsien; Lin, Wenwei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1985 - 1992
• a: 22.299 ± 0.003 Å
• b: 9.1978 ± 0.0011 Å
• c: 15.934 ± 0.002 Å
• α: 90°
• β: 131.994 ± 0.004°
• γ: 90°
• Cell volume: 2428.9 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.058
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.1638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.167
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No