Information card for entry 4032028

Structure parameters

• Formula: C22 H16 O S
• Calculated formula: C22 H16 O S
• SMILES: S(C1=C(c2ccccc2C1=O)c1ccc(cc1)C)c1ccccc1
• Title of publication: Synthesis of 2-Sulfenylindenones via One-Pot Tandem Meyer-Schuster Rearrangement and Radical Cyclization of Arylpropynols with Disulfides.
• Authors of publication: Zhang, Xing-Song; Jiao, Jun-Ying; Zhang, Xiao-Hong; Hu, Bo-Lun; Zhang, Xing-Guo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 13
• Pages of publication: 5710 - 5716
• a: 10.168 ± 0.003 Å
• b: 15.7 ± 0.004 Å
• c: 11.009 ± 0.003 Å
• α: 90°
• β: 94.542 ± 0.005°
• γ: 90°
• Cell volume: 1751.9 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0618
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No