Information card for entry 4125464

Structure parameters

• Formula: C17 H22 Br N O2
• Calculated formula: C17 H22 Br N O2
• Title of publication: Palladium-Catalyzed Hydrohalogenation of 1,6-Enynes: Hydrogen Halide Salts and Alkyl Halides as Convenient HX Surrogates.
• Authors of publication: Petrone, David A.; Franzoni, Ivan; Ye, Juntao; Rodríguez, José F; Poblador-Bahamonde, Amalia I; Lautens, Mark
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 9
• Pages of publication: 3546 - 3557
• a: 6.4581 ± 0.001 Å
• b: 20.914 ± 0.003 Å
• c: 12.284 ± 0.002 Å
• α: 90°
• β: 95.867 ± 0.005°
• γ: 90°
• Cell volume: 1650.4 ± 0.4 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0351
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No