Information card for entry 7128819

Structure parameters

• Formula: C26 H26 Br N3 O7
• Calculated formula: C26 H26 Br N3 O7
• SMILES: Brc1cc2c(cc1)O[C@@H]1[C@@H]3[C@H]2NC(C(=O)OCC)(C(=O)OCC)[C@@H]3C(=CN1Cc1ccccc1)N(=O)=O.Brc1cc2c(cc1)O[C@H]1[C@H]3[C@@H]2NC(C(=O)OCC)(C(=O)OCC)[C@H]3C(=CN1Cc1ccccc1)N(=O)=O
• 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: 11.194 ± 0.005 Å
• b: 12.288 ± 0.003 Å
• c: 18.063 ± 0.006 Å
• α: 90°
• β: 95.088 ± 0.014°
• γ: 90°
• Cell volume: 2474.8 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 149.99 K
• Number of distinct elements: 5
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No