Information card for entry 1553532

Structure parameters

• Formula: C18 H16 O S
• Calculated formula: C18 H16 O S
• SMILES: S(c1c(oc(c2ccccc2)c1)c1ccc(cc1)C)C
• Title of publication: Metal-free synthesis of 3-methylthiofurans from homopropargylic alcohols and DMSO via a tandem sulfenylation/cyclization reaction in a one-pot manner
• Authors of publication: An, Zhenyu; She, Yue; Yang, Xiaodong; Pang, Xiaobo; Yan, Rulong
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 1746
• a: 11.1348 ± 0.0009 Å
• b: 10.8734 ± 0.001 Å
• c: 24.741 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2995.5 ± 0.4 ų
• Cell temperature: 293.26 ± 0.1 K
• Ambient diffraction temperature: 293.26 ± 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: 0.2039
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No