Information card for entry 7204538

Structure parameters

• Chemical name: Dicyclohexylammonium 2-diethoxyphosphoryl-N-hydroxysuccinamate
• Formula: C33 H64 N3 O7 P
• Calculated formula: C33 H63 N3 O7 P
• SMILES: P(=O)([O-])(OCC)C1CC(=O)N(=O)=C1[O-].[NH2+](C1CCCCC1)C1CCCCC1.[NH2+](C1CCCCC1)C1CCCCC1.OC(C)C
• Title of publication: Nitroalkanes as nucleophiles in a self-catalytic Michael reaction
• Authors of publication: Henryk Krawczyk; Wojciech M. Wolf; Marcin Śliwiński
• Journal of publication: J. Chem. Soc., Perkin Trans. 1
• Year of publication: 2002
• Journal issue: 24
• Pages of publication: 2794 - 2798
• a: 17.464 ± 0.002 Å
• b: 9.908 ± 0.001 Å
• c: 22.979 ± 0.002 Å
• α: 90°
• β: 110.74 ± 0.01°
• γ: 90°
• Cell volume: 3718.5 ± 0.7 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0801
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.189
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No