Information card for entry 7128820

Structure parameters

• Formula: C27 H29 N3 O8
• Calculated formula: C27 H29 N3 O8
• SMILES: O(CC)C(=O)C1(N=C([C@H]2[C@@H]1C(N(=O)=O)=CN(Cc1ccccc1)[C@H]2OC)c1ccccc1O)C(=O)OCC.O(CC)C(=O)C1(N=C([C@@H]2[C@H]1C(N(=O)=O)=CN(Cc1ccccc1)[C@@H]2OC)c1ccccc1O)C(=O)OCC
• Title of publication: Diastereoselective trifunctionalization of pyridinium salts to access structurally crowded azaheteropolycycles.
• Authors of publication: Cui, Zhaohui; Zhang, Kuan; Gu, Lijie; Bu, Zhanwei; Zhao, Junwei; Wang, Qilin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 74
• Pages of publication: 9402 - 9405
• a: 8.069 ± 0.0002 Å
• b: 11.2404 ± 0.0003 Å
• c: 27.7333 ± 0.0008 Å
• α: 90°
• β: 93.281 ± 0.001°
• γ: 90°
• Cell volume: 2511.25 ± 0.12 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: 0.0696
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No