Information card for entry 4034422

Structure parameters

• Common name: C18H16O6S2
• Formula: C20 H22 O7 S3
• Calculated formula: C20 H22 O7 S3
• SMILES: S1(=O)(=O)C2(C(C3(S(=O)(=O)c4c(C23)cccc4)CO)c2ccccc12)CO.S(=O)(C)C
• Title of publication: Photocycloaddition of <i>S</i>,<i>S</i>-Dioxo-benzothiophene-2-methanol, Reactivity in the Solid State and in Solution: Mechanistic Studies and Diastereoselective Formation of Cyclobutyl Rings.
• Authors of publication: O'Hara, Chelsea; Yang, Chou-Hsun; Francis, Andrew J.; Newell, Brian S.; Wang, Haobin; Resendiz, Marino J. E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 15
• Pages of publication: 9714 - 9725
• a: 8.383 ± 0.007 Å
• b: 9.251 ± 0.008 Å
• c: 13.884 ± 0.013 Å
• α: 90.71 ± 0.03°
• β: 107.221 ± 0.019°
• γ: 101.633 ± 0.019°
• Cell volume: 1004.3 ± 1.5 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No