Information card for entry 4030331

Structure parameters

• Chemical name: Diisopropyl (1-((4-methylphenyl)sulfonamido)-2-nitro-1-phenylethyl)phosphonate
• Formula: C21 H29 N2 O7 P S
• Calculated formula: C21 H29 N2 O7 P S
• SMILES: P(=O)(OC(C)C)(OC(C)C)C(NS(=O)(=O)c1ccc(cc1)C)(c1ccccc1)CN(=O)=O
• Title of publication: Asymmetric Synthesis of Functionalized Tetrasubstituted α-Aminophosphonates through Enantioselective Aza-Henry Reaction of Phosphorylated Ketimines.
• Authors of publication: Vicario, Javier; Ortiz, Pablo; Ezpeleta, José M; Palacios, Francisco
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 156
• a: 12.90894 ± 0.00019 Å
• b: 15.8188 ± 0.0002 Å
• c: 12.3797 ± 0.0002 Å
• α: 90°
• β: 110.438 ± 0.0018°
• γ: 90°
• Cell volume: 2368.85 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 ± 0.11 K
• Number of distinct elements: 6
• 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: 0.0429
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.186
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No