Information card for entry 4021500

Structure parameters

• Common name: Endo-Proline-phosphoramide(3,5-di-Me-Ph).
• Formula: C18 H28 N3 O P
• Calculated formula: C18 H28 N3 O P
• SMILES: [P@@]1(=O)(N2[C@H](CN1c1cc(cc(c1)C)C)CCC2)N1CCCCC1
• Title of publication: Chiral Phosphoramide-Catalyzed Enantioselective Addition of Allylic Trichlorosilanes to Aldehydes. Preparative and Mechanistic Studies with Monodentate Phosphorus-Based Amides
• Authors of publication: Scott E. Denmark; Jiping Fu; Diane M. Coe; Xiping Su; Norman E. Pratt; Brian D. Griedel
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 1513 - 1522
• a: 6.3934 ± 0.0005 Å
• b: 9.9221 ± 0.0008 Å
• c: 28.137 ± 0.002 Å
• α: 90°
• β: 90 ± 0.002°
• γ: 90°
• Cell volume: 1784.9 ± 0.2 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2487
• Residual factor for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections: 0.2304
• Weighted residual factors for significantly intense reflections: 0.1652
• Goodness-of-fit parameter for all reflections: 1.2
• Goodness-of-fit parameter for significantly intense reflections: 1.288
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No