Information card for entry 1553841

Structure parameters

• Formula: C17 H21 N O4 S
• Calculated formula: C17 H21 N O4 S
• SMILES: S(=O)(=O)(Nc1ccc(cc1)[C@H](OC)[C@@H](OC)c1ccccc1)C.S(=O)(=O)(Nc1ccc(cc1)[C@@H](OC)[C@H](OC)c1ccccc1)C
• Title of publication: PhI(OAc)2-mediated dialkoxylation of 4-aminostyrenes through a dearomatization process under metal-free conditions
• Authors of publication: Wang, Weiyi; He, Qiuqin; Fan, Renhua
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 2156
• a: 13.746 ± 0.002 Å
• b: 8.2548 ± 0.0013 Å
• c: 15.646 ± 0.003 Å
• α: 90°
• β: 104.468 ± 0.002°
• γ: 90°
• Cell volume: 1719.1 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0557
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No