Information card for entry 1573799

Structure parameters

• Formula: C18 H16 F N O2
• Calculated formula: C18 H16 F N O2
• SMILES: Fc1c([C@@]2([C@@H](NC(=O)C)c3c(C2=O)cccc3)C)cccc1.Fc1c([C@]2([C@H](NC(=O)C)c3c(C2=O)cccc3)C)cccc1
• Title of publication: One-pot Nazarov cyclization/oxidative 1,2-carbon rearrangement/Ritter reaction to access 5-quaternary-4-amidocyclopent-2-enones and 2-quaternary-3-amidoindanones.
• Authors of publication: Hu, Yue-Hong; Chen, Yu-Ting; He, Zhi-Juan; Gan, Zhang-Yan; Zhang, Ling-Hui; Xi, Wen-Jie; Li, Baosheng; Zhang, Fu-Min
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 18
• Pages of publication: 3720 - 3723
• a: 8.35635 ± 0.00009 Å
• b: 20.16774 ± 0.00019 Å
• c: 9.47069 ± 0.0001 Å
• α: 90°
• β: 111.53 ± 0.0012°
• γ: 90°
• Cell volume: 1484.72 ± 0.03 ų
• Cell temperature: 271.7 ± 0.3 K
• Ambient diffraction temperature: 271.7 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No