Information card for entry 4519307

Structure parameters

• Formula: C23 H25 N5 O4
• Calculated formula: C23 H25 N5 O4
• SMILES: O=N(=O)c1c(N/N=C/2C[C@H]([C@H](N(c3ccccc3)C)C=C2C)C(=C)C)ccc(N(=O)=O)c1
• 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: 6.36481 ± 0.00013 Å
• b: 17.9645 ± 0.0004 Å
• c: 18.8399 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2154.17 ± 0.08 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.04
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No