Information card for entry 1507839

Structure parameters

• Formula: C12 H25 N2 O7 P
• Calculated formula: C12 H25 N2 O7 P
• SMILES: [C@](C)([C@@H](CN(=O)=O)CC(C)C)(N(=O)=O)P(=O)(OCC)OCC
• Title of publication: Catalytic asymmetric synthesis of α,β-disubstituted α,γ-diaminophosphonic acid precursors by Michael addition of α-substituted nitrophosphonates to nitroolefins.
• Authors of publication: Tripathi, Chandra Bhushan; Kayal, Satavisha; Mukherjee, Santanu
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 13
• Pages of publication: 3296 - 3299
• a: 7.5051 ± 0.0016 Å
• b: 12.37 ± 0.003 Å
• c: 9.944 ± 0.003 Å
• α: 90°
• β: 99.383 ± 0.008°
• γ: 90°
• Cell volume: 910.8 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0412
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No