Information card for entry 1507009

Structure parameters

• Common name: MAGYT04
• Formula: C21 H22 O3 S
• Calculated formula: C21 H22 O3 S
• SMILES: S(=O)(=O)(c1ccc(cc1)C)[C@@H]1C(=O)C(=C[C@H](C)[C@H]1c1ccccc1)C.S(=O)(=O)(c1ccc(cc1)C)[C@H]1C(=O)C(=C[C@@H](C)[C@@H]1c1ccccc1)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: 9.1625 ± 0.0006 Å
• b: 9.4824 ± 0.0007 Å
• c: 11.9168 ± 0.0008 Å
• α: 74.035 ± 0.001°
• β: 74.343 ± 0.001°
• γ: 71.973 ± 0.001°
• Cell volume: 927.03 ± 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: 0.0758
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No