Information card for entry 7155589

Structure parameters

• Formula: C20 H20 O5 S
• Calculated formula: C20 H20 O5 S
• SMILES: S(=O)(=O)(OC(=C\C(=O)OCC)\C=C\c1ccccc1)c1ccc(cc1)C
• Title of publication: [3, 3]-Sigmatropic Rearrangement of Allenic Alcohols: Stereoselective Synthesis of 1,3-Diene-2-ol Sulfonates
• Authors of publication: Zhao, Yuyang; Wang, Yurong; Gu, Zhanshou; Wang, Zhiming
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 10.141 ± 0.002 Å
• b: 17.015 ± 0.004 Å
• c: 14.611 ± 0.002 Å
• α: 90°
• β: 132.351 ± 0.008°
• γ: 90°
• Cell volume: 1863.2 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No