Information card for entry 1565144

Structure parameters

• Formula: C16 H16 N2 O4
• Calculated formula: C16 H16 N2 O4
• SMILES: O=N(=O)C1=CN2Cc3c(cccc3)[C@H]2[C@H]2[C@H]1C[C@@H](O)CC2=O.O=N(=O)C1=CN2Cc3c(cccc3)[C@@H]2[C@@H]2[C@@H]1C[C@H](O)CC2=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: 11.689 ± 0.0009 Å
• b: 5.846 ± 0.0004 Å
• c: 19.4233 ± 0.0015 Å
• α: 90°
• β: 92.761 ± 0.007°
• γ: 90°
• Cell volume: 1325.73 ± 0.17 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 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: 0.0722
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1507
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No