Information card for entry 7151018

Structure parameters

• Formula: C22 H32 N O8 P
• Calculated formula: C22 H32 N O8 P
• SMILES: [C@@H]1([C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)N1CCC[C@H]1P(=O)(c1ccccc1)c1ccccc1.O.O
• Title of publication: An efficient synthesis of chiral phosphinyl oxide pyrrolidines and their application to asymmetric direct aldol reactions
• Authors of publication: Liu, Xue-Wei; Le, Thanh Nguyen; Lu, Yunpeng; Xiao, Yongjun; Ma, Jimei; Li, Xingwei
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 21
• Pages of publication: 3997 - 4003
• a: 8.0227 ± 0.0003 Å
• b: 8.8488 ± 0.0004 Å
• c: 31.8469 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2260.85 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No