Information card for entry 4030454

Structure parameters

• Formula: C21 H24 Br N O6
• Calculated formula: C21 H24 Br N O6
• SMILES: c1(ccc(cc1)C(=O)C[C@@H]([C@@H]1C=CC(=O)N1C(=O)OC(C)(C)C)C(=O)OCC)Br.c1(ccc(cc1)C(=O)C[C@H]([C@H]1C=CC(=O)N1C(=O)OC(C)(C)C)C(=O)OCC)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: 8.7911 ± 0.0011 Å
• b: 12.5062 ± 0.0017 Å
• c: 21.034 ± 0.003 Å
• α: 104.678 ± 0.003°
• β: 101.109 ± 0.002°
• γ: 93.165 ± 0.002°
• Cell volume: 2181.9 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No