Information card for entry 4032904

Structure parameters

• Formula: C15 H13 Cl O3 S
• Calculated formula: C15 H13 Cl O3 S
• SMILES: S(=O)(=O)(c1ccc(C)cc1)CC(=O)c1ccc(Cl)cc1
• 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: 5.676 ± 0.002 Å
• b: 9.256 ± 0.004 Å
• c: 27.339 ± 0.012 Å
• α: 90°
• β: 90.107 ± 0.01°
• γ: 90°
• Cell volume: 1436.3 ± 1 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: 0.133
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1411
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No