Information card for entry 1546468

Structure parameters

• Formula: C21 H18 O4 S
• Calculated formula: C21 H18 O4 S
• SMILES: S(c1oc(c(c1C(=O)c1ccccc1)C(=O)OCC)c1ccccc1)C
• Title of publication: Iron-Catalyzed Oxidative C-H Functionalization of Internal Olefins for the Synthesis of Tetrasubstituted Furans.
• Authors of publication: Lou, Jiang; Wang, Quannan; Wu, Kaikai; Wu, Ping; Yu, Zhengkun
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 12
• Pages of publication: 3287 - 3290
• a: 7.623 ± 0.0006 Å
• b: 10.7719 ± 0.0007 Å
• c: 11.87 ± 0.0009 Å
• α: 97.78 ± 0.006°
• β: 97.592 ± 0.006°
• γ: 100.123 ± 0.006°
• Cell volume: 938.47 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No