Information card for entry 1504241

Structure parameters

• Formula: C23 H28 O3 S
• Calculated formula: C23 H28 O3 S
• SMILES: S(=O)(c1ccc(cc1)C)C[C@@]1(Oc2c(c(c(O)c(c2C)C)C)CC1)CC=C
• Title of publication: Stereocontrolled generation of the (2R) chroman core of vitamin E: total synthesis of (2R,4'RS,8'RS)-alpha-tocopherol.
• Authors of publication: Hernández-Torres, Gloria; Urbano, Antonio; Carreño, M Carmen; Colobert, Françoise
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 21
• Pages of publication: 4930 - 4933
• a: 11.0848 ± 0.0004 Å
• b: 8.9222 ± 0.0003 Å
• c: 11.2461 ± 0.0004 Å
• α: 90°
• β: 116.209 ± 0.002°
• γ: 90°
• Cell volume: 997.9 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No