Information card for entry 4028392

Structure parameters

• Formula: C17 H24 Br N O2
• Calculated formula: C17 H24 Br N O2
• SMILES: Brc1ccc([C@H]([C@H](NC(=O)OC(C)(C)C)CC)C=C)cc1
• Title of publication: Palladium-Catalyzed Regio-, Diastereo-, and Enantioselective Allylation of Nitroalkanes with Monosubstituted Allylic Substrates
• Authors of publication: Xiao-Fei Yang; Wei-Hua Yu; Chang-Hua Ding; Qiu-Ping Ding; Shi-Li Wan; Xue-Long Hou; Li-Xin Dai; Pin-Jie Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 6503 - 6509
• a: 9.0028 ± 0.0009 Å
• b: 22.187 ± 0.002 Å
• c: 9.7931 ± 0.001 Å
• α: 90°
• β: 110.278 ± 0.002°
• γ: 90°
• Cell volume: 1834.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0932
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No