Information card for entry 1529857

Structure parameters

• Formula: C20 H22 N2 O5 S
• Calculated formula: C20 H22 N2 O5 S
• SMILES: [C@@H]1(CN(/C(=N/S(=O)(=O)c2ccc(cc2)C)O1)Cc1ccccc1)COC(=O)C
• Title of publication: Catalyst-Controlled Amino- versus Oxy-Acetoxylation of Urea-Tethered Alkenes: Efficient Synthesis of Cyclic Ureas and Isoureas.
• Authors of publication: Rao, Wei-Hao; Yin, Xue-Song; Shi, Bing-Feng
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 15
• Pages of publication: 3758 - 3761
• a: 6.8305 ± 0.0002 Å
• b: 13.7709 ± 0.0006 Å
• c: 21.5589 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2027.88 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No