Information card for entry 1555009

Structure parameters

• Formula: C24 H20 O S
• Calculated formula: C24 H20 O S
• SMILES: Cc1ccc(cc1)SC1=C(c2c(C1=O)ccc(c2)C)c1ccc(cc1)C
• Title of publication: Metal-free cascade rearrangement/radical addition/oxidative C‒H annulation of propargyl alcohols with sodium sulfinates: access to 2-sulfenylindenones
• Authors of publication: Liu, Changqing; Wang, Bo; Guo, Ziyi; Zhang, Jitan; Xie, Meihua
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 15
• Pages of publication: 2796
• a: 15.8263 ± 0.0007 Å
• b: 7.7607 ± 0.0003 Å
• c: 15.9189 ± 0.0008 Å
• α: 90°
• β: 106.393 ± 0.002°
• γ: 90°
• Cell volume: 1875.73 ± 0.15 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.1035
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.2046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No