Information card for entry 7131296

Structure parameters

• Formula: C24 H21 N O6
• Calculated formula: C24 H21 N O6
• SMILES: c1(ccccc1)C(=O)C(=O)CC(c1c2c(ccn1)cccc2)(C(=O)OC)CC(=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: 9.4202 ± 0.0007 Å
• b: 18.552 ± 0.0013 Å
• c: 12.6365 ± 0.0009 Å
• α: 90°
• β: 110.294 ± 0.001°
• γ: 90°
• Cell volume: 2071.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.046
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0822
• 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