Information card for entry 1553901

Structure parameters

• Chemical name: 2-((1R,5R)-1-hydroxy-3-oxo-5-phenylcyclohexyl)pyridine 1-oxide
• Formula: C17 H17 N O3
• Calculated formula: C17 H17 N O3
• SMILES: O[C@@]1(C[C@@H](c2ccccc2)CC(=O)C1)c1n(=O)cccc1
• Title of publication: l-Phenylalanine potassium catalyzed asymmetric formal [3 + 3] annulation of 2-enoyl-pyridine N-oxides with acetone
• Authors of publication: Xu, Youguo; Zhang, Sheng; Li, Lijun; Wang, Yukang; Zha, Zhenggen; Wang, Zhiyong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 3
• Pages of publication: 376
• a: 6.5337 ± 0.0001 Å
• b: 8.4509 ± 0.0001 Å
• c: 26.0879 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1440.46 ± 0.03 ų
• Cell temperature: 289 ± 2 K
• Ambient diffraction temperature: 289 ± 2 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: 0.0349
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No