Information card for entry 4025757

Structure parameters

• Formula: C23 H50 N4 O5 P2
• Calculated formula: C23 H50 N4 O5 P2
• SMILES: P123N(CC[N+]3(CCN1CC(C)C)CCN2CC(C)C)CC(C)C.P([O-])(=CC(=O)OC)(OC)OC
• Title of publication: P[N(i-Bu)CH2CH2]3N: Nonionic Lewis Base for Promoting the Room-Temperature Synthesis of α,β-Unsaturated Esters, Fluorides, Ketones, and Nitriles Using Wadsworth-Emmons Phosphonates
• Authors of publication: Venkat Reddy Chintareddy; Arkady Ellern; John G. Verkade
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 7166 - 7174
• a: 26.762 ± 0.004 Å
• b: 9.2216 ± 0.0013 Å
• c: 24.454 ± 0.003 Å
• α: 90°
• β: 106.282 ± 0.002°
• γ: 90°
• Cell volume: 5792.9 ± 1.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No