Information card for entry 1565145

Structure parameters

• Formula: C27 H23 N3 O5
• Calculated formula: C27 H23 N3 O5
• SMILES: c1ccccc1C(=O)[C@@]1([C@H]2c3ccccc3CN2C=C([C@@H]1/C=C\C(=C(/C)O)C(=O)C)N(=O)=O)C#N.c1ccccc1C(=O)[C@]1([C@@H]2c3ccccc3CN2C=C([C@H]1/C=C\C(=C(/C)O)C(=O)C)N(=O)=O)C#N
• 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: 8.719 ± 0.003 Å
• b: 11.529 ± 0.005 Å
• c: 12.887 ± 0.005 Å
• α: 86.887 ± 0.013°
• β: 72.756 ± 0.013°
• γ: 74.684 ± 0.012°
• Cell volume: 1192.8 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1507
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.162
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No