Information card for entry 1518993

Structure parameters

• Formula: C21 H18 O2 S
• Calculated formula: C21 H18 O2 S
• SMILES: S(=O)(=O)(/C(=C/c1ccccc1)c1ccccc1)c1ccc(cc1)C
• Title of publication: Copper-catalyzed radical reaction of N-tosylhydrazones: stereoselective synthesis of (e)-vinyl sulfones.
• Authors of publication: Mao, Shuai; Gao, Ya-Ru; Zhu, Xue-Qing; Guo, Dong-Dong; Wang, Yong-Qiang
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 7
• Pages of publication: 1692 - 1695
• a: 12.3084 ± 0.0018 Å
• b: 5.8277 ± 0.0009 Å
• c: 24.345 ± 0.004 Å
• α: 90°
• β: 100.373 ± 0.002°
• γ: 90°
• Cell volume: 1717.7 ± 0.5 ų
• Cell temperature: 296 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No