Information card for entry 1565148

Structure parameters

• Formula: C25 H24 N2 O5
• Calculated formula: C25 H24 N2 O5
• SMILES: O(CC)C(=O)C[C@@H]1[C@@]23N(Cc4c3cccc4)C=C(N(=O)=O)[C@H]([C@@H]2C(=O)c2ccccc2)C1.O(CC)C(=O)C[C@H]1[C@]23N(Cc4c3cccc4)C=C(N(=O)=O)[C@@H]([C@H]2C(=O)c2ccccc2)C1
• Title of publication: Skeletal remodeling of chalcone-based pyridinium salts to access isoindoline polycycles and their bridged derivatives
• Authors of publication: Wang, Lele; Han, Hua-Bin; Gu, Lijie; Zhang, Wenjing; Zhao, Junwei; Wang, Qi-Lin
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 25.4779 ± 0.0015 Å
• b: 11.8085 ± 0.0006 Å
• c: 13.8705 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4173 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.201
• Weighted residual factors for all reflections included in the refinement: 0.2225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No