Information card for entry 4514961

Structure parameters

• Formula: C8 H10 N2 O3 S
• Calculated formula: C8 H10 N2 O3 S
• SMILES: S(=O)(=Nc1ccccc1N(=O)=O)(C)C
• 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: 12.2404 ± 0.001 Å
• b: 9.0337 ± 0.0008 Å
• c: 8.8173 ± 0.0007 Å
• α: 90°
• β: 97.116 ± 0.002°
• γ: 90°
• Cell volume: 967.47 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0391
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No