Information card for entry 4118028

Structure parameters

• Formula: C20 H23 N O
• Calculated formula: C20 H23 N O
• Title of publication: Catalytic Asymmetric Synthesis of Secondary Nitriles via Stereoconvergent Negishi Arylations and Alkenylations of Racemic α-Bromonitriles
• Authors of publication: Junwon Choi; Gregory C. Fu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 9102 - 9105
• a: 14.4823 ± 0.0005 Å
• b: 32.2596 ± 0.001 Å
• c: 14.5199 ± 0.0005 Å
• α: 90°
• β: 104.76 ± 0.002°
• γ: 90°
• Cell volume: 6559.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No