Information card for entry 4112244

Structure parameters

• Common name: MAGPR02
• Formula: C14 H14 O3 S
• Calculated formula: C14 H14 O3 S
• SMILES: S1(=O)(=O)CC[C@H]2[C@@H]1C(=O)C=C(C2)c1ccccc1.S1(=O)(=O)CC[C@@H]2[C@H]1C(=O)C=C(C2)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: 6.8553 ± 0.0007 Å
• b: 8.3097 ± 0.0008 Å
• c: 11.1075 ± 0.0011 Å
• α: 79.55 ± 0.002°
• β: 84.044 ± 0.002°
• γ: 85.155 ± 0.002°
• Cell volume: 617.49 ± 0.11 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: 0.0501
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No