Information card for entry 4032902

Structure parameters

• Formula: C10 H11 N O4 S
• Calculated formula: C10 H11 N O4 S
• SMILES: CS(=O)(=O)CC(=C)c1ccccc1N(=O)=O
• Title of publication: Regiocontrolled Synthesis of α-Sulfonylmethyl o-Nitrostyrenes via ZnI2-Mediated Sulfonylation and AgNO2/Pd(PPh3)4-Promoted o-Nitration.
• Authors of publication: Chang, Meng-Yang; Chen, Han-Yu; Wang, Heui-Sin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10601 - 10610
• a: 7.1934 ± 0.0007 Å
• b: 7.9479 ± 0.0007 Å
• c: 9.7888 ± 0.0009 Å
• α: 80.149 ± 0.002°
• β: 78.645 ± 0.002°
• γ: 89.534 ± 0.002°
• Cell volume: 540.42 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No