Information card for entry 4027885

Structure parameters

• Formula: C16 H18 Br N O3
• Calculated formula: C16 H18 Br N O3
• SMILES: BrC(=C\c1ccccc1)/[C@@H]([C@@H]1CCCCC1=O)CN(=O)=O
• Title of publication: Prolinethiol Ether Catalysis in an Asymmetric Michael Reaction: Solvent-Free Synthesis of Functionalized Monohaloalkenes
• Authors of publication: Ai-Bao Xia; Chao Wu; Dan-Qian Xu; Yi-Feng Wang; Xiao-Hua Du; Zhao-Bo Li; Zhen-Yuan Xu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1254 - 1259
• a: 8.0091 ± 0.0003 Å
• b: 12.2395 ± 0.0006 Å
• c: 16.3039 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1598.23 ± 0.12 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 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: 0.0861
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No