Information card for entry 4029178

Structure parameters

• Formula: C18 H26 N O6 P
• Calculated formula: C18 H26 N O6 P
• SMILES: O[C@H]([C@@H](OCc1ccccc1)P(=O)(OCC)OCC)c1ccncc1.O
• Title of publication: Dynamic Kinetic Resolution Based Asymmetric Transfer Hydrogenation of α-Alkoxy-β-Ketophosphonates. Diastereo- and Enantioselective Synthesis of Monoprotected 1,2-Dihydroxyphosphonates.
• Authors of publication: Son, Se-Mi; Lee, Hyeon-Kyu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 6
• Pages of publication: 2666 - 2681
• a: 9.8635 ± 0.0005 Å
• b: 9.864 Å
• c: 20.2533 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1970.52 ± 0.16 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0555
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 0.937
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No