Information card for entry 1544423

Structure parameters

• Common name: ZL-04171
• Formula: C12 H12 F N O3
• Calculated formula: C12 H12 F N O3
• SMILES: F[C@@H]([C@]1(OC(=O)N(C1=O)c1ccccc1)C)C.F[C@H]([C@@]1(OC(=O)N(C1=O)c1ccccc1)C)C
• Title of publication: High-Valent Palladium-Promoted Formal Wagner-Meerwein Rearrangement.
• Authors of publication: Wu, Hongmiao; Yang, Bin; Zhu, Lin; Lu, Ronghua; Li, Guigen; Lu, Hongjian
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 22
• Pages of publication: 5804
• a: 5.6649 ± 0.0004 Å
• b: 19.698 ± 0.002 Å
• c: 20.708 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2310.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1291
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No