Information card for entry 4112781

Structure parameters

• Formula: C19 H30 N O6 P
• Calculated formula: C19 H30 N O6 P
• SMILES: [P@](=O)(OC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)(c1ccccc1)C
• Title of publication: Enzymatic Resolution of Chiral Phosphinate Esters
• Authors of publication: Yingchun Li; Sarah D. Aubert; Eugene G. Maes; Frank M. Raushel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 8888 - 8889
• a: 5.758 ± 0.006 Å
• b: 19.684 ± 0.019 Å
• c: 8.544 ± 0.008 Å
• α: 90°
• β: 92.51 ± 0.02°
• γ: 90°
• Cell volume: 967.5 ± 1.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1129
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1263
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No