Information card for entry 1518999

Structure parameters

• Formula: C17 H13 F O3 S
• Calculated formula: C17 H13 F O3 S
• SMILES: c1(ccccc1)S(=O)(=O)c1cc(C)oc1c1ccc(cc1)F
• Title of publication: Bi(OTf)3-Mediated Cycloisomerization of γ-Alkynyl Arylketones: Application to the Synthesis of Substituted Furans.
• Authors of publication: Chang, Meng-Yang; Cheng, Yu-Chieh; Lu, Yi-Ju
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 5
• Pages of publication: 1264 - 1267
• a: 9.2698 ± 0.0004 Å
• b: 11.0134 ± 0.0005 Å
• c: 15.0573 ± 0.0007 Å
• α: 90°
• β: 105.111 ± 0.002°
• γ: 90°
• Cell volume: 1484.08 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0426
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.245
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No