Information card for entry 4519161

Structure parameters

• Formula: C28 H42 I N2 O3 P
• Calculated formula: C28 H42 I N2 O3 P
• SMILES: [I-].[P+](C[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)(c1ccccc1)(c1ccccc1)C
• Title of publication: Asymmetric Construction of Tertiary/Secondary Carbon–Phosphorus Bonds via Bifunctional Phosphonium Salt Catalyzed 1,6-Addition
• Authors of publication: Chen, Yuan; Yu, Zhaoyuan; Jiang, Zhiyu; Tan, Jian-Ping; Wu, Jia-Hong; Lan, Yu; Ren, Xiaoyu; Wang, Tianli
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 14168 - 14180
• a: 10.2419 ± 0.0003 Å
• b: 15.1653 ± 0.0005 Å
• c: 10.3309 ± 0.0003 Å
• α: 90°
• β: 103.069 ± 0.003°
• γ: 90°
• Cell volume: 1563.05 ± 0.08 ų
• Cell temperature: 294.3 ± 0.8 K
• Ambient diffraction temperature: 294.3 ± 0.8 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1704
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No