Information card for entry 7158957

Structure parameters

• Formula: C28 H30 I N3 O5
• Calculated formula: C28 H30 I N3 O5
• SMILES: IC1=C(N(c2onc(c2C1(NC(=O)OC(C)(C)C)C(=O)OCC)c1ccccc1)CC)c1ccccc1
• Title of publication: Organocatalytic asymmetric synthesis of quaternary α-isoxazole-α-alkynylamino acid derivatives
• Authors of publication: Li, Min; Chen, Yihua; Yan, Yinkun; Liu, Min; Huang, Min; Li, Wenzhe; Cao, Lianyi; Zhang, Xiao-Mei
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 18.33 ± 0.002 Å
• b: 10.0441 ± 0.0006 Å
• c: 16.8467 ± 0.0017 Å
• α: 90°
• β: 116.711 ± 0.013°
• γ: 90°
• Cell volume: 2770.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No