Information card for entry 7221811

Structure parameters

• Chemical name: 6-(4-Bromo-phenyl)-3-fluoro-5-nitro-2-oxo-4-phenyl-piperidine-3-carboxylic acid ethyl ester
• Formula: C20 H18 Br F N2 O5
• Calculated formula: C20 H18 Br F N2 O5
• SMILES: Brc1ccc([C@H]2NC(=O)[C@@](F)([C@H]([C@@H]2N(=O)=O)c2ccccc2)C(=O)OCC)cc1
• Title of publication: Recyclable Organocatalyst-promoted One-pot Michael/aza-Henry/lactamization Reactions for Fluorinated 2-Piperidinones Bearing Four Stereogenic Centres
• Authors of publication: Huang, Xin; Pham, Kenny; Zhang, Xiaofeng; Yi, Wen-bin; Hyatt, Jeremy; Tran, Anthony P.; Jasinski, Jerry P.; Zhang, Wei
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 22.744 ± 0.003 Å
• b: 7.5503 ± 0.0004 Å
• c: 16.0634 ± 0.0018 Å
• α: 90°
• β: 131.075 ± 0.018°
• γ: 90°
• Cell volume: 2079.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No