Information card for entry 7159476

Structure parameters

• Formula: C46 H42 N O7 P
• Calculated formula: C46 H42 N O7 P
• SMILES: P1(=O)(OC([C@H]2OC(O[C@@H]2C(O1)(c1ccccc1)c1ccccc1)(C)C)(c1ccccc1)c1ccccc1)[C@H](NC(=O)OCc1ccccc1)c1ccccc1
• Title of publication: α-Amido sulphones as useful intermediates in the preparation of <i>C</i>-chiral α-aminophosphonates and α-aminophosphonic acids.
• Authors of publication: Gbubele, Joseph D.; Misiaszek, Tomasz; Siczek, Miłosz; Olszewski, Tomasz K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 30
• Pages of publication: 6180 - 6191
• a: 10.768 ± 0.003 Å
• b: 11.588 ± 0.003 Å
• c: 31.149 ± 0.007 Å
• α: 90°
• β: 98.37 ± 0.02°
• γ: 90°
• Cell volume: 3845.4 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 3
• Hermann-Mauguin space group symbol: P 1 2 1
• Hall space group symbol: P 2y
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No