Information card for entry 1554422

Structure parameters

• Formula: C24 H19 Cl N2 O
• Calculated formula: C24 H19 Cl N2 O
• SMILES: Clc1ccc(N2O[C@H](c3nc4ccccc4cc3)C[C@H]2c2ccccc2)cc1.Clc1ccc(N2O[C@@H](c3nc4ccccc4cc3)C[C@@H]2c2ccccc2)cc1
• Title of publication: Alkenylazaarenes as dipolarophiles in 1,3-dipolar cycloaddition of nitrones: regioselectivity-switchable and highly diastereoselective synthesis of multisubstituted isoxazolidines
• Authors of publication: Tong, Mengchao; Zhang, Yong; Qin, Cong; Fu, Yiwei; Liu, Yonghai; Li, Hao; Wang, Wei
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 20
• Pages of publication: 2945
• a: 5.7976 ± 0.0009 Å
• b: 9.4263 ± 0.0014 Å
• c: 17.097 ± 0.003 Å
• α: 87.715 ± 0.003°
• β: 87.737 ± 0.003°
• γ: 86.465 ± 0.003°
• Cell volume: 931.2 ± 0.3 ų
• Cell temperature: 130 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No