Information card for entry 4519305

Structure parameters

• Formula: C19 H17 N O
• Calculated formula: C19 H17 N O
• Title of publication: Cu-Catalyzed Intermolecular γ-Site C–H Amination of Cyclohexenone Derivatives: The Benefit of Bifunctional Ligands
• Authors of publication: Zhao, Xin; Yang, Fang; Zou, Shao-Yu; Zhou, Qian-Qian; Chen, Zi-Sheng; Ji, Kegong
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Pages of publication: 1732 - 1741
• a: 26.2423 ± 0.001 Å
• b: 15.2953 ± 0.0004 Å
• c: 7.4169 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2977.02 ± 0.16 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No