Information card for entry 4025585

Structure parameters

• Formula: C22 H42 N O8 P S Si
• Calculated formula: C22 H42 N O8 P S Si
• SMILES: [C@@H]([C@@H]([C@@H](CNc1c(cccc1)C)O[Si](C)(C)C(C)(C)C)OS(=O)(=O)C)(P(=O)(OCC)OCC)O.[C@H]([C@H]([C@H](CNc1c(cccc1)C)O[Si](C)(C)C(C)(C)C)OS(=O)(=O)C)(P(=O)(OCC)OCC)O
• Title of publication: [4 + 2] Cycloadditions of 1-Phosphono-1,3-butadienes with Nitroso Heterodienophiles: A Versatile Synthetic Route for Polyfunctionalized Aminophosphonic Derivatives
• Authors of publication: Jean-Christophe Monbaliu; Bernard Tinant; Jacqueline Marchand-Brynaert
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5478 - 5486
• a: 8.856 ± 0.003 Å
• b: 10.318 ± 0.004 Å
• c: 16.067 ± 0.006 Å
• α: 85.22 ± 0.02°
• β: 87.06 ± 0.02°
• γ: 81.34 ± 0.02°
• Cell volume: 1445.2 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No