Information card for entry 4518830

Structure parameters

• Formula: C23 H24 Cl N3 O3
• Calculated formula: C23 H24 Cl N3 O3
• SMILES: Clc1cc(N2[C@H](C(=O)NC(c3ccccc3)c3ccccc3)CCC2)n(=O)cc1.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: 19.2893 ± 0.0001 Å
• b: 19.2893 ± 0.0001 Å
• c: 6.0504 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2251.22 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No