Information card for entry 4518831

Structure parameters

• Formula: C55 H65 Cl3 N8 O5
• Calculated formula: C55 H65 Cl3 N8 O5
• SMILES: [Cl-].ClCCl.O=C(NC(c1ccccc1)c1ccccc1)[C@H]1N(c2[n+](O)ccc(N3CCCC3)c2)CCC1.O=C(NC(c1ccccc1)c1ccccc1)[C@H]1N(c2n(=O)ccc(N3CCCC3)c2)CCC1.O
• Title of publication: Dynamic Kinetic Resolution of Carboxylic Esters Catalyzed by Chiral PPY N-Oxides: Synthesis of Nonsteroidal Anti-Inflammatory Drugs and Mechanistic Insights
• Authors of publication: Xie, Ming-Sheng; Li, Ning; Tian, Yin; Wu, Xiao-Xia; Deng, Yun; Qu, Gui-Rong; Guo, Hai-Ming
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 8183 - 8196
• a: 14.6667 ± 0.0002 Å
• b: 15.3682 ± 0.0002 Å
• c: 23.1466 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5217.26 ± 0.12 ų
• Cell temperature: 170 ± 0.1 K
• Ambient diffraction temperature: 170 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No