Information card for entry 7231960

Structure parameters

• Formula: C22 H17 N3 O3 S
• Calculated formula: C22 H17 N3 O3 S
• Title of publication: Pd-catalyzed [3 + 2] cycloaddition of vinylcyclopropanes with 1-azadienes: synthesis of 4-cyclopentylbenzo[e][1,2,3]oxathiazine 2,2-dioxides
• Authors of publication: Lin, Yan; Wang, Qijun; Wu, Yang; Wang, Chang; Jia, Hao; Zhang, Cheng; Huang, Jiaxing; Guo, Hongchao
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 71
• Pages of publication: 40798
• a: 7.6209 ± 0.0015 Å
• b: 12.073 ± 0.002 Å
• c: 21.125 ± 0.004 Å
• α: 90°
• β: 96.86 ± 0.03°
• γ: 90°
• Cell volume: 1929.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0732
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No