Information card for entry 4519163

Structure parameters

• Formula: C33 H37 Cl3 N O4 P S
• Calculated formula: C33 H37 Cl3 N O4 P S
• SMILES: ClC(Cl)Cl.[S@@](=N)(=O)(c1cc(ccc1OP(=O)(c1ccccc1)c1ccccc1)C(C)(C)C)c1cc(C(C)(C)C)ccc1O
• Title of publication: Access to S-Stereogenic Free Sulfoximines via Bifunctional Phosphonium Salt-Catalyzed Desymmetrization of Bisphenols
• Authors of publication: Fang, Siqiang; Liu, Zanjiao; Zhang, Hongkui; Pan, Jianke; Chen, Yuan; Ren, Xiaoyu; Wang, Tianli
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 13902 - 13912
• a: 11.8935 ± 0.0012 Å
• b: 13.9039 ± 0.0016 Å
• c: 21.127 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3493.7 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.124
• Residual factor for significantly intense reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No