Information card for entry 4518016

Structure parameters

• Formula: C32 H32 N2 O4 S2
• Calculated formula: C32 H32 N2 O4 S2
• SMILES: S(=O)(=O)(N1CN(S(=O)(=O)c2ccc(cc2)C)CC(C(=C)c2ccccc2c2ccccc2)C1)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: 10.9602 ± 0.0004 Å
• b: 14.7542 ± 0.0006 Å
• c: 18.1626 ± 0.0007 Å
• α: 90°
• β: 94.857 ± 0.001°
• γ: 90°
• Cell volume: 2926.5 ± 0.2 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: 0.0344
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No