Information card for entry 4518017

Structure parameters

• Formula: C26 H28 N2 O4 S2
• Calculated formula: C26 H28 N2 O4 S2
• SMILES: S(=O)(=O)(NCC1CN(S(=O)(=O)c2ccc(cc2)C)CC=C1c1ccccc1)c1ccc(cc1)C
• Title of publication: Fe(III)-Based Tandem Catalysis for Amidomethylative Multiple Substitution Reactions of α-Substituted Styrene Derivatives
• Authors of publication: Qian, Xiaolin; Zhou, Hui; Chaminda Lakmal, Hetti Handi; Lucore, James; Wang, Xuesong; Valle, Henry U.; Donnadieu, Bruno; Xu, Xue; Cui, Xin
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 10627
• a: 9.95 ± 0.002 Å
• b: 10.42 ± 0.002 Å
• c: 13.328 ± 0.003 Å
• α: 73.734 ± 0.007°
• β: 83.867 ± 0.006°
• γ: 67.198 ± 0.006°
• Cell volume: 1222.9 ± 0.4 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: 0.0336
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No