Information card for entry 4031137

Structure parameters

• Formula: C17 H24 O4 S
• Calculated formula: C17 H24 O4 S
• SMILES: S(=O)(=O)([C@@H]1[C@H](OC(C1=O)(C)C)CC(C)C)c1ccc(cc1)C.S(=O)(=O)([C@H]1[C@@H](OC(C1=O)(C)C)CC(C)C)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: 8.3947 ± 0.0006 Å
• b: 11.2061 ± 0.0008 Å
• c: 37.337 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3512.4 ± 0.4 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: 0.0477
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No