Information card for entry 1553515

Structure parameters

• Formula: C27 H20 O2 S
• Calculated formula: C27 H20 O2 S
• SMILES: S(=O)(=O)(c1c(c2ccccc2c2c1cccc2)c1ccccc1)c1ccc(cc1)C
• Title of publication: Sulfonyl radical-enabled 6-endo-trig cyclization for regiospecific synthesis of unsymmetrical diaryl sulfones
• Authors of publication: Fu, Rong; Hao, Wen-Juan; Wu, Ya-Nan; Wang, Nan-Nan; Tu, Shu-Jiang; Li, Guigen; Jiang, Bo
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 1452
• a: 7.0521 ± 0.0006 Å
• b: 28.03 ± 0.002 Å
• c: 10.4649 ± 0.0008 Å
• α: 90°
• β: 100.069 ± 0.001°
• γ: 90°
• Cell volume: 2036.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1316
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No