Information card for entry 4115962

Structure parameters

• Formula: C20 H25 O4 P
• Calculated formula: C20 H25 O4 P
• SMILES: [P@@]1(=O)(OC[C@H](C)c2ccccc2)OCC(C)(C)[C@@H](O1)c1ccccc1
• 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: 6.4799 ± 0.001 Å
• b: 17.165 ± 0.002 Å
• c: 17.189 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1911.9 ± 0.4 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• 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: 0.1531
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No