Information card for entry 7158575

Structure parameters

• Formula: C14 H20 O3
• Calculated formula: C14 H20 O3
• SMILES: O1[C@@](CCc2c(c(O)c(c(c12)C)C)C)(CO)C
• Title of publication: Asymmetric Total Synthesis of (+)-(2R,4’R,8’R)--Tocopherol Enabled by Enzymatic Desymmetrization
• Authors of publication: Yang, Haidi; Liu, Jinyao; Hu, Pan; Gao, Liang; Huang, Zedu; Chen, Fen-Er
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2022
• a: 38.906 ± 0.0012 Å
• b: 5.7838 ± 0.0002 Å
• c: 11.1782 ± 0.0003 Å
• α: 90°
• β: 102.526 ± 0.001°
• γ: 90°
• Cell volume: 2455.5 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No