Information card for entry 4027775

Structure parameters

• Formula: C15 H25 N2 O7 P S
• Calculated formula: C15 H25 N2 O7 P S
• SMILES: S(=O)(=O)(N[C@]([P@@](=O)(OC)OCC)(c1ccc(N(=O)=O)cc1)C)C(C)(C)C
• Title of publication: Stereospecific Transformation of Protected P-H Group into P-O or P-N Group in One-Pot Reaction
• Authors of publication: Qiuli Yao; Chengye Yuan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 10985 - 10990
• a: 19.234 ± 0.004 Å
• b: 12.276 ± 0.003 Å
• c: 10.907 ± 0.002 Å
• α: 90°
• β: 114.84 ± 0.03°
• γ: 90°
• Cell volume: 2337.1 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1906
• Weighted residual factors for all reflections included in the refinement: 0.1983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No