Information card for entry 7157415

Structure parameters

• Common name: N-diarylmethane substituted isoxazolinones
• Chemical name: (R)-2-((2-chlorophenyl)(3,5-di-tert-butyl-4-hydroxyphenyl)methyl)-4-methyl-3-phenylisoxazol-5(2H)-one
• Formula: C31 H34 Cl N O3
• Calculated formula: C31 H34 Cl N O3
• SMILES: Clc1c([C@H](N2OC(=O)C(=C2c2ccccc2)C)c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cccc1
• Title of publication: Regioselective catalytic asymmetric N-alkylation of isoxazol-5-ones with para-quinone methides.
• Authors of publication: Qi, Suo-Suo; Jiang, Zhen-Hui; Chu, Ming-Ming; Wang, Yi-Feng; Chen, Xue-Yang; Ju, Wan-Zhen; Xu, Dan-Qian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 13
• Pages of publication: 2398 - 2404
• a: 10.3478 ± 0.001 Å
• b: 14.7058 ± 0.0014 Å
• c: 18.6178 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2833.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0526
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No