Information card for entry 1544942

Structure parameters

• Formula: C30 H25 Cl N2 O3
• Calculated formula: C30 H25 Cl N2 O3
• SMILES: Clc1ccc([C@@H]2N(OC(=O)[C@]2(NC(=O)c2ccccc2)Cc2ccccc2)Cc2ccccc2)cc1.Clc1ccc([C@H]2N(OC(=O)[C@@]2(NC(=O)c2ccccc2)Cc2ccccc2)Cc2ccccc2)cc1
• Title of publication: [3 + 2] Cycloaddition of Oxazol-5-(4H)-ones with Nitrones for Diastereoselective Synthesis of Isoxazolidin-5-ones.
• Authors of publication: Zhao, Hong-Wu; Liu, Yue-Yang; Zhao, Yu-Di; Pang, Hai-Liang; Chen, Xiao-Qin; Song, Xiu-Qing; Tian, Ting; Li, Bo; Yang, Zhao; Du, Juan; Feng, Ning-Ning
• Journal of publication: Organic letters
• Year of publication: 2016
• a: 20.2861 ± 0.0008 Å
• b: 24.7581 ± 0.0009 Å
• c: 31.1511 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15645.5 ± 1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No