Information card for entry 4115963

Structure parameters

• Formula: C19 H24 N O3 P
• Calculated formula: C19 H24 N O3 P
• SMILES: [P@]1(=O)(OCC(C)(C)[C@H](O1)c1ccccc1)N[C@H](c1ccccc1)C
• Title of publication: Formation of Diphosphates. A NMR Study on the Mechanism and Stereochemistry of Diphosphate Formation from Chiral Dioxaphosphorinanes
• Authors of publication: Ron Hulst; Johanna M. Visser; Robert W. J. Zijlstra; Huub Kooijman; Wilberth Smeets; Anthony L. Spek; Ben L. Feringa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 3135 - 3150
• a: 12.417 ± 0.0012 Å
• b: 12.417 ± 0.0012 Å
• c: 10.912 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1457 ± 0.3 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 5
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0907
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No