Information card for entry 1507747

Structure parameters

• Formula: C21 H32 O4 S Si
• Calculated formula: C21 H32 O4 S Si
• SMILES: S(=O)(=O)([C@]12C=CC[C@H](O[Si](C(C)(C)C)(C)C)[C@@H]2CC[C@@H]1O)c1ccccc1
• Title of publication: Intramolecular Methylation of an Allyl Sulfone via Lithium Alkoxyaluminate; Application to the Enantioselective Synthesis of the CD Ring of Vitamin D(3).
• Authors of publication: Sikervar, Vikas; Fuchs, Philip L.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 11
• Pages of publication: 2922 - 2924
• a: 7.5316 ± 0.0001 Å
• b: 31.8491 ± 0.0006 Å
• c: 9.4105 ± 0.0002 Å
• α: 90°
• β: 100.351 ± 0.0012°
• γ: 90°
• Cell volume: 2220.61 ± 0.07 ų
• Cell temperature: 150 ± 0.02 K
• Ambient diffraction temperature: 150 ± 0.02 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.073
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MO-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No