Information card for entry 7123298

Structure parameters

• Chemical name: 5-bromo-N-(tert-butyl)-2-(pyridin-2-yl)aniline
• Formula: C15 H17 Br N2
• Calculated formula: C15 H17 Br N2
• Title of publication: Ruthenium-catalyzed ortho-selective CAr-H amination of heteroaryl arenes with di-tert-butyldiaziridinone
• Authors of publication: Gou, Xue-Ya; Li, Yuke; Wang, Xin-Gang; Liu, Hong-Chao; Zhang, Bo-Sheng; Zhao, Jiahui; Zhou, Zhao-Zhao; Liang, Yong-Min
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 36.666 ± 0.004 Å
• b: 16.9718 ± 0.0019 Å
• c: 9.1422 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5689.1 ± 1 ų
• Cell temperature: 294.37 ± 0.1 K
• Ambient diffraction temperature: 294.37 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No