Information card for entry 4034424

Structure parameters

• Common name: Crystal-2
• Formula: C18 H16 O6 S2
• Calculated formula: C18 H16 O6 S2
• SMILES: S1(=O)(=O)c2ccccc2C2C1(C1C2(S(=O)(=O)c2c1cccc2)CO)CO
• 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: 18.3651 ± 0.0007 Å
• b: 11.6589 ± 0.0004 Å
• c: 17.9089 ± 0.0007 Å
• α: 90°
• β: 118.612 ± 0.001°
• γ: 90°
• Cell volume: 3366.3 ± 0.2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0486
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No