Information card for entry 4118447

Structure parameters

• Formula: C13 H15 O4 P
• Calculated formula: C13 H15 O4 P
• SMILES: P(=O)(O)(O)[C@H](C)c1ccc2cc(OC)ccc2c1
• Title of publication: Rh(I)-Catalyzed Enantioselective Hydrogenation of α-Substituted Ethenylphosphonic Acids
• Authors of publication: Kaiwu Dong; Zheng Wang; Kuiling Ding
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 12474 - 12477
• a: 8.2186 ± 0.0011 Å
• b: 6.2179 ± 0.0009 Å
• c: 12.3208 ± 0.0017 Å
• α: 90°
• β: 96.635 ± 0.003°
• γ: 90°
• Cell volume: 625.41 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No