Information card for entry 1507008

Structure parameters

• Common name: MAGYT03
• Formula: C24 H26 O3 S
• Calculated formula: C24 H26 O3 S
• SMILES: S(=O)(=O)([C@@H]1C(=O)C=C2[C@@H]([C@H]1c1ccccc1)CCCCC2)c1ccc(cc1)C.S(=O)(=O)([C@H]1C(=O)C=C2[C@H]([C@@H]1c1ccccc1)CCCCC2)c1ccc(cc1)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: 8.7139 ± 0.0008 Å
• b: 12.3265 ± 0.0012 Å
• c: 19.2851 ± 0.0019 Å
• α: 90°
• β: 101.066 ± 0.002°
• γ: 90°
• Cell volume: 2032.9 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1278
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No