Information card for entry 1565143

Structure parameters

• Formula: C36 H28 N2 O5
• Calculated formula: C36 H28 N2 O5
• SMILES: c1ccccc1C(=O)[C@@H]1[C@H]2c3ccccc3CN2C=C([C@@H]1CC=C(C(=O)c1ccccc1)C(=O)c1ccccc1)N(=O)=O.c1ccccc1C(=O)[C@H]1[C@@H]2c3ccccc3CN2C=C([C@H]1CC=C(C(=O)c1ccccc1)C(=O)c1ccccc1)N(=O)=O
• 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: 17.46 ± 0.03 Å
• b: 13.75 ± 0.02 Å
• c: 23.42 ± 0.06 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5623 ± 19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.02 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No