Information card for entry 4028658

Structure parameters

• Chemical name: Methylhydrogen[2-({2-[(2,6-dimethylphenyl)amino]-2-oxo-1-phenylethyl}amino) propane-2-yl]phosphonate
• Formula: C24 H39 N2 O6 P S2
• Calculated formula: C24 H39 N2 O6 P S2
• SMILES: P(=O)([O-])(OC)C([NH2+]C(C(=O)Nc1c(cccc1C)C)c1ccccc1)(C)C.S(=O)(C)C.S(=O)(C)C
• Title of publication: Single-Step Ugi Multicomponent Reaction for the Synthesis of Phosphopeptidomimetics
• Authors of publication: Andrea F. G. Gargano; Stefanie Buchinger; Michal Kohout; Wolfgang Lindner; Michael Lämmerhofer
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 10077 - 10087
• a: 9.373 ± 0.003 Å
• b: 12.019 ± 0.004 Å
• c: 13.078 ± 0.004 Å
• α: 108.637 ± 0.005°
• β: 95.801 ± 0.006°
• γ: 95.605 ± 0.004°
• Cell volume: 1375.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Ambient diffracton pressure: 101.325 kPa
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes