Information card for entry 1529858

Structure parameters

• Formula: C20 H22 N2 O5 S
• Calculated formula: C20 H22 N2 O5 S
• SMILES: C1(=O)N(C(CN1Cc1ccccc1)COC(=O)C)S(=O)(=O)c1ccc(cc1)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: 5.9849 ± 0.0003 Å
• b: 8.35 ± 0.0004 Å
• c: 21.2894 ± 0.001 Å
• α: 90.789 ± 0.002°
• β: 92.849 ± 0.002°
• γ: 107.436 ± 0.006°
• Cell volume: 1013.32 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No