Information card for entry 7108253

Structure parameters

• Formula: C24 H38 O6 S Si
• Calculated formula: C24 H38 O6 S Si
• SMILES: S(=O)(=O)([C@H]1[C@@H]([C@@H](O[Si](C(C)(C)C)(C)C)CC=C1)COC(=O)OC(C)(C)C)c1ccccc1
• Title of publication: A general approach to the synthesis of enantiopure 19-nor-Vitamin D3 and its C-2 phosphate analogs prepared from cyclohexadienyl sulfone
• Authors of publication: Vikas Sikervar; James C. Fleet; Philip Fuchs
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9077
• a: 12.3827 ± 0.0005 Å
• b: 6.2563 ± 0.0003 Å
• c: 16.7955 ± 0.0012 Å
• α: 90°
• β: 92.199 ± 0.009°
• γ: 90°
• Cell volume: 1300.19 ± 0.12 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 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: 0.068
• Weighted residual factors for significantly intense reflections: 0.173
• Weighted residual factors for all reflections included in the refinement: 0.178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CU-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No