Information card for entry 4112243

Structure parameters

• Common name: MAGPR01
• Formula: C25 H22 O3 S
• Calculated formula: C25 H22 O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)[C@@H]1C(=O)C=C(C[C@H]1c1ccccc1)c1ccccc1.S(=O)(=O)(c1ccc(cc1)C)[C@H]1C(=O)C=C(C[C@@H]1c1ccccc1)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: 9.802 ± 0.0012 Å
• b: 10.9657 ± 0.0013 Å
• c: 20.323 ± 0.002 Å
• α: 81.917 ± 0.002°
• β: 89.293 ± 0.002°
• γ: 72.296 ± 0.002°
• Cell volume: 2059.2 ± 0.4 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: 0.0854
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1211
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No