Information card for entry 7155098

Structure parameters

• Chemical name: Benzyl 2-diethoxyphosphoryloxy-2,3-diphenyl-3-(N-tosylamino)propioate
• Formula: C33 H36 N O8 P S
• Calculated formula: C33 H36 N O8 P S
• SMILES: S(=O)(=O)(N[C@H]([C@](OP(=O)(OCC)OCC)(c1ccccc1)C(=O)OCc1ccccc1)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N[C@@H]([C@@](OP(=O)(OCC)OCC)(c1ccccc1)C(=O)OCc1ccccc1)c1ccccc1)c1ccc(cc1)C
• 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: 10.3564 ± 0.0013 Å
• b: 12.0563 ± 0.0015 Å
• c: 14.1956 ± 0.0018 Å
• α: 69.77 ± 0.005°
• β: 82.139 ± 0.006°
• γ: 68.496 ± 0.005°
• Cell volume: 1547.3 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• 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: 0.073
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1554
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No