Information card for entry 4023074

Structure parameters

• Formula: C20 H20 Br N O3
• Calculated formula: C20 H20 Br N O3
• SMILES: Brc1cc([C@H](C(=O)N2CCOCC2)CC(=O)c2ccccc2)ccc1
• Title of publication: Highly Selective Rhodium-Catalyzed Conjugate Addition Reactions of 4-Oxobutenamides
• Authors of publication: Jamie L. Zigterman; Jacqueline C. S. Woo; Shawn D. Walker; Jason S. Tedrow; Christopher J. Borths; Emilio E. Bunel; Margaret M. Faul
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 8870 - 8876
• a: 6.436 ± 0.002 Å
• b: 11.263 ± 0.004 Å
• c: 24.913 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1806 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0746
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No