Information card for entry 1565146

Structure parameters

• Formula: C25 H23 F N2 O5
• Calculated formula: C25 H23 F N2 O5
• SMILES: Fc1cccc2[C@H]3N(C=C(N(=O)=O)[C@@H](C/C=C/C(=O)OCC)[C@@H]3C(=O)c3ccccc3)Cc12.Fc1cccc2[C@@H]3N(C=C(N(=O)=O)[C@H](C/C=C/C(=O)OCC)[C@H]3C(=O)c3ccccc3)Cc12
• 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: 5.9883 ± 0.0001 Å
• b: 22.0176 ± 0.0005 Å
• c: 16.5031 ± 0.0004 Å
• α: 90°
• β: 95.31 ± 0.001°
• γ: 90°
• Cell volume: 2166.56 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1362
• 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