Information card for entry 4031138

Structure parameters

• Formula: C20 H22 O5 S
• Calculated formula: C20 H22 O5 S
• SMILES: S(=O)(=O)([C@@H]1[C@H](OC(C1=O)(C)C)c1ccc(OC)cc1)c1ccc(cc1)C.S(=O)(=O)([C@H]1[C@@H](OC(C1=O)(C)C)c1ccc(OC)cc1)c1ccc(cc1)C
• Title of publication: A Synthesis of Dihydrofuran-3(2H)-ones.
• Authors of publication: Tata, Rama Rao; Harmata, Michael
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 13
• Pages of publication: 6839 - 6845
• a: 13.3424 ± 0.0004 Å
• b: 13.8449 ± 0.0004 Å
• c: 19.8273 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3662.58 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0309
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No