Information card for entry 7152025

Structure parameters

• Chemical name: (R)-(diphenylphosphoryl)((S)-1-(quinolin-8-ylsulfonyl)pyrrolidin-2-yl)methanol
• Formula: C30 H33 N2 O6 P S
• Calculated formula: C30 H33 N2 O6 P S
• SMILES: P(=O)(c1ccccc1)(c1ccccc1)[C@@H](O)[C@H]1N(S(=O)(=O)c2c3c(ccc2)cccn3)CCC1.O(C(=O)C)CC
• Title of publication: Chiral phosphoproline-catalyzed asymmetric Michael addition of ketones to nitroolefins: an experimental and theoretical study.
• Authors of publication: Zeng, Zhiping; Luo, Ping; Jiang, Yao; Liu, Yan; Tang, Guo; Xu, Pengxiang; Zhao, Yufen; Blackburn, G. Michael
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 20
• Pages of publication: 6973 - 6978
• a: 8.494 ± 0.002 Å
• b: 11.25 ± 0.003 Å
• c: 14.974 ± 0.004 Å
• α: 90°
• β: 93.01 ± 0.004°
• γ: 90°
• Cell volume: 1428.9 ± 0.6 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 446 ± 2 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: 0.0522
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No