Information card for entry 4028123

Structure parameters

• Formula: C18 H18 Br2 N2 O5
• Calculated formula: C18 H18 Br2 N2 O5
• SMILES: [C@@H]1([C@](O)(C(=O)OC)c2cc(Br)c(Br)n2[C@@H]1C)[C@@H](C)OC(=O)c1ccncc1
• Title of publication: Cinchona-Based Primary Amine-Catalyzed Asymmetric Cascade Aza-Michael-Aldol Reactions of Enones with 2-(1H-Pyrrol-2-yl)-2-oxoacetates: Synthesis of Chiral Pyrrolizines with Multistereocenters
• Authors of publication: Hyo-Jun Lee; Chang-Woo Cho
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 3306 - 3312
• a: 9.9911 ± 0.0007 Å
• b: 10.4994 ± 0.0007 Å
• c: 18.8049 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1972.6 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0951
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No