Information card for entry 4030553

Structure parameters

• Chemical name: (S*,Sp*)-(+/-)-methyl N-Boc-N-(1,2,3,4-tetrahydronaphthalen-1-yl)- hydroxymethylphosphonamidate
• Formula: C17 H26 N O5 P
• Calculated formula: C17 H26 N O5 P
• SMILES: [P@](=O)(OC)(N([C@@H]1CCCc2ccccc12)C(=O)OC(C)(C)C)CO.[P@@](=O)(OC)(N([C@H]1CCCc2ccccc12)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: 16.62 ± 0.0007 Å
• b: 12.9107 ± 0.0006 Å
• c: 18.0311 ± 0.0008 Å
• α: 90°
• β: 110.184 ± 0.002°
• γ: 90°
• Cell volume: 3631.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0505
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No