Information card for entry 4032901

Structure parameters

• Formula: C16 H15 N O4 S
• Calculated formula: C16 H15 N O4 S
• SMILES: C(C(=C)c1ccccc1N(=O)=O)S(=O)(=O)c1ccc(cc1)C
• 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: 8.8147 ± 0.0015 Å
• b: 8.1358 ± 0.0014 Å
• c: 20.421 ± 0.004 Å
• α: 90°
• β: 91.788 ± 0.007°
• γ: 90°
• Cell volume: 1463.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0915
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.2208
• Weighted residual factors for all reflections included in the refinement: 0.2397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No