Information card for entry 7156876

Structure parameters

• Chemical name: 5-methyl-3-(4-nitrophenyl)-5,6a-dihydroisothiazolo[5,4-d]isoxazol-6(3aH)-one 4,4-dioxide
• Formula: C11 H9 N3 O6 S
• Calculated formula: C11 H9 N3 O6 S
• Title of publication: Copper nitrate-mediated synthesis of 3-aryl isoxazolines and isoxazoles from olefinic azlactones.
• Authors of publication: Lin, Yifan; Zhang, Ke; Gao, Mingchun; Jiang, Zheyi; Liu, Jiajie; Ma, Yurui; Wang, Haoyu; Tan, Qitao; Xiao, Junjie; Xu, Bin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 22
• Pages of publication: 5509 - 5513
• a: 6.495 ± 0.003 Å
• b: 17.713 ± 0.008 Å
• c: 21.586 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2483 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.111
• 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