Information card for entry 4038907

Structure parameters

• Formula: C29 H24 N2 O3 S
• Calculated formula: C29 H24 N2 O3 S
• Title of publication: Copper(II)-Catalyzed Domino Synthesis of 4-Benzenesulfonyl Isoxazoles from 2-Nitro-1,3-enynes, Amines, and Sodium Benzenesulfinate
• Authors of publication: Ge, Junying; Ding, Qiuping; Long, Xujing; Liu, Xuan; Peng, Yiyuan
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2020
• a: 13.0523 ± 0.0014 Å
• b: 10.5054 ± 0.0011 Å
• c: 17.776 ± 0.0019 Å
• α: 90°
• β: 98.567 ± 0.002°
• γ: 90°
• Cell volume: 2410.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0572
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No