Information card for entry 4034984

Structure parameters

• Formula: C13 H15 N O4 S
• Calculated formula: C13 H15 N O4 S
• SMILES: c1(ccccc1)S(=O)(=O)C1CCCC=C1CN(=O)=O
• Title of publication: Allylic C-S Bond Construction through Metal-Free Direct Nitroalkene Sulfonation.
• Authors of publication: Lei, Xue; Zheng, Lei; Zhang, Chuanxin; Shi, Xiaodong; Chen, Yunfeng
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 4
• Pages of publication: 1772 - 1778
• a: 8.2267 ± 0.0015 Å
• b: 12.296 ± 0.002 Å
• c: 13.654 ± 0.003 Å
• α: 90°
• β: 105.69 ± 0.003°
• γ: 90°
• Cell volume: 1329.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0768
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No