Information card for entry 1503408

Structure parameters

• Formula: C22 H26 O3 S
• Calculated formula: C22 H26 O3 S
• SMILES: S(c1ccc(cc1)C)(C[C@]1(CCc2c(c(c(c(c2)O)C)C)O1)CC=C)=O
• Title of publication: Enantioselective total synthesis of the natural gamma-tocopherol metabolite (S)-gamma-CEHC [(S)-LLU-alpha].
• Authors of publication: Lecea, Mercedes; Hernández-Torres, Gloria; Urbano, Antonio; Carreño, M Carmen; Colobert, Françoise
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 3
• Pages of publication: 580 - 583
• a: 6.9488 ± 0.0003 Å
• b: 12.9267 ± 0.0009 Å
• c: 21.5644 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1937.02 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No