Information card for entry 4030552

Structure parameters

• Chemical name: (R*,Sp*)-(+/-)-methyl [1-(t-butoxycarbonylamino)-3-methylbutyl]-(acetoxymethyl)phosphinate
• Formula: C14 H28 N O6 P
• Calculated formula: C14 H28 N O6 P
• SMILES: [P@@](=O)(OC)(COC(=O)C)[C@@H](NC(=O)OC(C)(C)C)CC(C)C.[P@](=O)(OC)(COC(=O)C)[C@H](NC(=O)OC(C)(C)C)CC(C)C
• Title of publication: Phosphonate-Phosphinate Rearrangement.
• Authors of publication: Qian, Renzhe; Roller, Alexander; Hammerschmidt, Friedrich
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 2
• Pages of publication: 1082
• a: 11.9276 ± 0.001 Å
• b: 13.603 ± 0.0013 Å
• c: 11.5725 ± 0.0011 Å
• α: 90°
• β: 100.976 ± 0.004°
• γ: 90°
• Cell volume: 1843.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No