Information card for entry 4115961

Structure parameters

• Formula: C11 H13 Cl2 O3 P
• Calculated formula: C11 H13 Cl2 O3 P
• SMILES: Cl[P@@]1(=O)O[C@@H](C(CO1)(C)C)c1ccccc1Cl
• 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: 6.4383 ± 0.001 Å
• b: 10.498 ± 0.002 Å
• c: 19.571 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1322.8 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0241
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No