Information card for entry 4035705

Structure parameters

• Formula: C22 H16 O3 S
• Calculated formula: C22 H16 O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)C1=C(C(=O)c2c1cccc2)c1ccccc1
• Title of publication: Copper-Catalyzed Radical Cascade Cyclization To Access 3-Sulfonated Indenones with the AIE Phenomenon.
• Authors of publication: Sun, Kai; Chen, Xiao-Lan; Li, Shi-Jun; Wei, Dong-Hui; Liu, Xiao-Ceng; Zhang, Yin-Li; Liu, Yan; Fan, Lu-Lu; Qu, Ling-Bo; Yu, Bing; Li, Kai; Sun, Yuan-Qiang; Zhao, Yu-Fen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 23
• Pages of publication: 14419 - 14430
• a: 9.1003 ± 0.0001 Å
• b: 18.7035 ± 0.0002 Å
• c: 20.7543 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3532.54 ± 0.06 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No