Information card for entry 7250076

Structure parameters

• Formula: C21 H19 Br N2 O6 S
• Calculated formula: C21 H19 Br N2 O6 S
• Title of publication: Electrochemical regioselective synthesis of sulfonyl 2,5-dihydrofuran-fused spiropyrimidines via multi-component radical cascade reactions
• Authors of publication: Yang, Qi-Liang; Xu, Rong-Yi; Ni, Cheng-Yang; Liu, Xin; Qiao, Zu-Lin; Zhang, Qi-Ying; Wang, Dong-Chao; Guo, Hai-Ming
• Journal of publication: Green Chemistry
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 5
• Pages of publication: 1499 - 1509
• a: 17.2458 ± 0.0002 Å
• b: 12.0306 ± 0.0002 Å
• c: 21.0605 ± 0.0003 Å
• α: 90°
• β: 98.195 ± 0.001°
• γ: 90°
• Cell volume: 4324.96 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0426
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No