Information card for entry 7155099

Structure parameters

• Chemical name: Benzyl 2-diethoxyphosphoryloxy-4-nitro-2,3-diphenylbutanoate
• Formula: C27 H30 N O8 P
• Calculated formula: C27 H30 N O8 P
• SMILES: P(=O)(O[C@](C(=O)OCc1ccccc1)([C@@H](c1ccccc1)CN(=O)=O)c1ccccc1)(OCC)OCC.P(=O)(O[C@@](C(=O)OCc1ccccc1)([C@H](c1ccccc1)CN(=O)=O)c1ccccc1)(OCC)OCC
• Title of publication: Brønsted base-catalyzed three-component coupling reaction of α-ketoesters, imines, and diethyl phosphite utilizing [1,2]-phospha-Brook rearrangement.
• Authors of publication: Kondoh, Azusa; Terada, Masahiro
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 20
• Pages of publication: 4704 - 4711
• a: 9.2124 ± 0.0017 Å
• b: 24.401 ± 0.005 Å
• c: 12.236 ± 0.002 Å
• α: 90°
• β: 91.337 ± 0.006°
• γ: 90°
• Cell volume: 2749.8 ± 0.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No