Information card for entry 7131297

Structure parameters

• Formula: C24 H23 N O5
• Calculated formula: C24 H23 N O5
• SMILES: c1(ccccc1)C(=O)[C@@H]1C[C@@]([C@H]2c3ccccc3C=CN12)(CC(=O)OC)C(=O)OC.c1(ccccc1)C(=O)[C@H]1C[C@]([C@@H]2c3ccccc3C=CN12)(CC(=O)OC)C(=O)OC
• Title of publication: Bromide-mediated, C2-selective, and oxygenative alkylation of pyridinium salts using alkenes and molecular oxygen.
• Authors of publication: Qiu, Dong; Liu, Huiyang; Sun, Shuai; Ni, Hongyan; Su, Yijin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 19
• Pages of publication: 2807 - 2810
• a: 7.713 ± 0.002 Å
• b: 13.434 ± 0.004 Å
• c: 19.831 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2054.8 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0504
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No