Information card for entry 4519237

Structure parameters

• Formula: C30 H37 N3 O2
• Calculated formula: C30 H37 N3 O2
• SMILES: O=n1cc(N2[C@H](C(=O)Nc3c(cccc3C(C)C)C(C)C)CCC2)c(c2cc(cc(c2)C)C)cc1
• Title of publication: Chiral 4-Aryl-pyridine-N-oxide Nucleophilic Catalysts: Design, Synthesis, and Application in Acylative Dynamic Kinetic Resolution
• Authors of publication: Xie, Ming-Sheng; Shan, Meng; Li, Ning; Chen, Yang-Guang; Wang, Xiao-Bing; Cheng, Xuan; Tian, Yin; Wu, Xiao-Xia; Deng, Yun; Qu, Gui-Rong; Guo, Hai-Ming
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Pages of publication: 877 - 891
• a: 11.5463 ± 0.0001 Å
• b: 9.2472 ± 0.0001 Å
• c: 12.8427 ± 0.0001 Å
• α: 90°
• β: 93.224 ± 0.001°
• γ: 90°
• Cell volume: 1369.06 ± 0.02 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.284
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No