Information card for entry 1507746

Structure parameters

• Formula: C28 H42 O4 S3 Si
• Calculated formula: C28 H42 O4 S3 Si
• SMILES: S(=O)(=O)([C@]12C=CC[C@@H](O[Si](C(C)(C)C)(C)C)[C@@H]2C2(SCCCS2)C[C@H]1[C@H](C(=O)C)C)c1ccccc1.S(=O)(=O)([C@@]12C=CC[C@H](O[Si](C(C)(C)C)(C)C)[C@H]2C2(SCCCS2)C[C@@H]1[C@@H](C(=O)C)C)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: 10.5036 ± 0.0004 Å
• b: 23.9728 ± 0.0011 Å
• c: 12.1982 ± 0.0007 Å
• α: 90°
• β: 106.159 ± 0.003°
• γ: 90°
• Cell volume: 2950.2 ± 0.2 ų
• Cell temperature: 150 ± 0.02 K
• Ambient diffraction temperature: 150 ± 0.02 K
• Number of distinct elements: 5
• 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: 0.064
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CU-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No