Information card for entry 4514962

Structure parameters

• Formula: C10 H11 I N2 O3
• Calculated formula: C10 H11 I N2 O3
• SMILES: Ic1ccc(N(=O)=O)c(NC2OCCC2)c1
• Title of publication: Construction of N-S and C-N Bonds from Reactions of Benzofuroxans with DMSO or THF.
• Authors of publication: Chen, Zhengwang; Liu, Botao; Liang, Pei; Luo, Haiqing; Zheng, Jing; Wen, Xiaowei; Liu, Tanggao; Luo, Guotian; Ye, Min
• Journal of publication: ACS omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 1
• Pages of publication: 281 - 291
• a: 10.1121 ± 0.001 Å
• b: 9.0764 ± 0.0009 Å
• c: 24.912 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2286.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298.49 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: 0.0518
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.228
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No