Information card for entry 1553840

Structure parameters

• Formula: C23 H22 Br N O4 S
• Calculated formula: C23 H22 Br N O4 S
• SMILES: Brc1ccc([C@H]2OCCO[C@@H]2c2ccc(NS(=O)(=O)c3ccc(cc3)C)cc2)cc1.Brc1ccc([C@@H]2OCCO[C@H]2c2ccc(NS(=O)(=O)c3ccc(cc3)C)cc2)cc1
• 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: 10.723 ± 0.016 Å
• b: 9.856 ± 0.015 Å
• c: 20.94 ± 0.03 Å
• α: 90°
• β: 100.205 ± 0.017°
• γ: 90°
• Cell volume: 2178 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1743
• Residual factor for significantly intense reflections: 0.0976
• Weighted residual factors for significantly intense reflections: 0.2577
• Weighted residual factors for all reflections included in the refinement: 0.3288
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No