Information card for entry 1553850

Structure parameters

• Formula: C18 H16 O4 S
• Calculated formula: C18 H16 O4 S
• SMILES: s1c(C(=O)C[C@@H]2C(=O)O[C@@H]3O[C@@H](C[C@H]23)c2ccccc2)ccc1
• Title of publication: Enantio- and diastereoselective synthesis of tetrahydrofuro[2,3-b]furan-2(3H)-one derivatives and related oxygen heterocycles via an asymmetric organocatalytic cascade process
• Authors of publication: Zhao, Wei-Wei; Liu, Yan-Kai
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 12
• Pages of publication: 2358
• a: 9.7797 ± 0.001 Å
• b: 10.9021 ± 0.0011 Å
• c: 14.8619 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1584.6 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No