Information card for entry 1542664

Structure parameters

• Formula: C29 H36 N O9 P S
• Calculated formula: C29 H36 N O9 P S
• SMILES: P(=O)(O[C@]([C@@H](NS(=O)(=O)c1ccc(OC)cc1)c1ccccc1)(C(=O)OCC)c1cccc(c1)C)(OCC)OCC.P(=O)(O[C@@]([C@H](NS(=O)(=O)c1ccc(OC)cc1)c1ccccc1)(C(=O)OCC)c1cccc(c1)C)(OCC)OCC
• Title of publication: Diethyl Phosphite Initiated Coupling of α-Ketoesters with Imines for Synthesis of α-Phosphonyloxy-β-amino Acid Derivatives and Aziridine-2-carboxylates.
• Authors of publication: Jiang, Jin; Liu, Hui; Lu, Chong-Dao; Xu, Yan-Jun
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 4
• Pages of publication: 880 - 883
• a: 16.58 ± 0.006 Å
• b: 10.731 ± 0.004 Å
• c: 17.82 ± 0.007 Å
• α: 90°
• β: 104.369 ± 0.005°
• γ: 90°
• Cell volume: 3071 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No