Information card for entry 4030550

Structure parameters

• Chemical name: (S,Rp)-(-)-Methyl N-t-butoxycarbonyl-N-(1-phenylethyl)-hydroxymethylphosphonamidate
• Formula: C15 H24 N O5 P
• Calculated formula: C15 H24 N O5 P
• SMILES: [P@](=O)(OC)(N([C@@H](C)c1ccccc1)C(=O)OC(C)(C)C)CO
• 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: 8.1416 ± 0.0004 Å
• b: 12.3151 ± 0.0006 Å
• c: 16.6694 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1671.35 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0436
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0849
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No