Information card for entry 4112245

Structure parameters

• Common name: MAGYT01
• Formula: C26 H22 O3 S
• Calculated formula: C26 H22 O3 S
• SMILES: S(=O)(=O)(c1ccccc1)C1=C(O)C=C(CC(c2ccccc2)C=C1)c1ccccc1
• Title of publication: Remarkably Facile Hexatriene Electrocyclizations as a Route to Functionalized Cyclohexenones via Ring Expansion of Cyclobutenones
• Authors of publication: Nabi A. Magomedov; Piero L. Ruggiero; Yuchen Tang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 1624 - 1625
• a: 8.1957 ± 0.0006 Å
• b: 9.8799 ± 0.0007 Å
• c: 13.1784 ± 0.0009 Å
• α: 99.176 ± 0.001°
• β: 98.87 ± 0.001°
• γ: 98.501 ± 0.001°
• Cell volume: 1024.45 ± 0.13 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0675
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No