Information card for entry 1507010

Structure parameters

• Common name: MAGYT05
• Formula: C21 H20 O3 S
• Calculated formula: C21 H20 O3 S
• SMILES: S(=O)(=O)(c1ccccc1)C1=C(O)C=C(CC(C=C1)c1ccccc1)C
• Title of publication: Chemoselective cyclizations of divinyl ketones to cyclohexenones mediated by Lewis acid and base.
• Authors of publication: Magomedov, Nabi A.; Ruggiero, Piero L.; Tang, Yuchen
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 3373 - 3375
• a: 8.3304 ± 0.0002 Å
• b: 9.7389 ± 0.0003 Å
• c: 11.381 ± 0.0003 Å
• α: 75.956 ± 0.001°
• β: 88.214 ± 0.001°
• γ: 83.302 ± 0.001°
• Cell volume: 889.61 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.058
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No