Information card for entry 1565152

Structure parameters

• Formula: C26 H24 N2 O3
• Calculated formula: C26 H24 N2 O3
• SMILES: O(C(=O)/C=C/C[C@@H]1[C@@H](C(=O)c2ccccc2)[C@H]2N(Cc3c2cccc3)C=C1C#N)CC.O(C(=O)/C=C/C[C@H]1[C@H](C(=O)c2ccccc2)[C@@H]2N(Cc3c2cccc3)C=C1C#N)CC
• 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: 11.8952 ± 0.0008 Å
• b: 8.6715 ± 0.0006 Å
• c: 21.1913 ± 0.0013 Å
• α: 90°
• β: 94.064 ± 0.002°
• γ: 90°
• Cell volume: 2180.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.2043
• Weighted residual factors for all reflections included in the refinement: 0.2161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No