Information card for entry 4032781

Structure parameters

• Chemical name: Ethyl (±)-2-(((2R*,6R*)-4,4-dimethyl-2-oxido-6-phenyl -1,3,2-dioxaphosphinan-2-yl)oxy)-acrylate
• Formula: C16 H21 O6 P
• Calculated formula: C16 H21 O6 P
• SMILES: [P@]1(=O)(O[C@@H](CC(O1)(C)C)c1ccccc1)OC(=C)C(=O)OCC.[P@@]1(=O)(O[C@H](CC(O1)(C)C)c1ccccc1)OC(=C)C(=O)OCC
• Title of publication: Chemical Synthesis of (RP)- and (SP)-[(16)O,(17)O,(18)O]Phosphoenol Pyruvate.
• Authors of publication: Malová Križková, Petra; Prechelmacher, Susanne; Roller, Alexander; Hammerschmidt, Friedrich
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 19
• Pages of publication: 10310 - 10318
• a: 7.5159 ± 0.0002 Å
• b: 8.9376 ± 0.0003 Å
• c: 12.5585 ± 0.0004 Å
• α: 97.164 ± 0.001°
• β: 94.788 ± 0.001°
• γ: 92.485 ± 0.002°
• Cell volume: 832.87 ± 0.04 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No