Information card for entry 4037767

Structure parameters

• Formula: C22 H22 O5 S
• Calculated formula: C22 H22 O5 S
• SMILES: S(c1ccccc1)C[C@]1([C@@H](c2ccccc2)[C@]2(O[C@@]1(OC2=O)C)C)C(=O)OC.S(c1ccccc1)C[C@@]1([C@H](c2ccccc2)[C@@]2(O[C@]1(OC2=O)C)C)C(=O)OC
• Title of publication: Organocatalytic Isomerization/Allylic Alkylation of O-Acylated Hemithioacetals and Its Application in Tandem Sequence to Access 2,7-Dioxabicyclo[2.2.1]heptan-3-one derivatives.
• Authors of publication: Zhang, Huan-Qing; Xi, Ji-Ming; Liao, Wei-Wei
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 28.732 ± 0.008 Å
• b: 7.653 ± 0.0018 Å
• c: 18.497 ± 0.005 Å
• α: 90°
• β: 98.205 ± 0.017°
• γ: 90°
• Cell volume: 4025.6 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No