Information card for entry 1573800

Structure parameters

• Formula: C21 H19 Br2 N O2
• Calculated formula: C21 H19 Br2 N O2
• SMILES: Brc1ccc([C@]2([C@@H](NC(=O)C)C(=C(C2=O)C)c2ccc(Br)cc2)C)cc1.Brc1ccc([C@@]2([C@H](NC(=O)C)C(=C(C2=O)C)c2ccc(Br)cc2)C)cc1
• 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: 16.9874 ± 0.0002 Å
• b: 9.81932 ± 0.00013 Å
• c: 24.6758 ± 0.0003 Å
• α: 90°
• β: 109.044 ± 0.0014°
• γ: 90°
• Cell volume: 3890.77 ± 0.09 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No