Information card for entry 7151742

Structure parameters

• Formula: C14 H16 O4
• Calculated formula: C14 H16 O4
• SMILES: O=C1O[C@H]2[C@H](O[C@@H](C2)COCc2ccccc2)C1
• Title of publication: Total synthesis of C19 lipid diols containing a 2,5-disubstituted-3-oxygenated tetrahydrofuran.
• Authors of publication: Nesbitt, Caroline L.; McErlean, Christopher S. P.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 7
• Pages of publication: 2198 - 2208
• a: 5.4822 ± 0.0004 Å
• b: 8.8469 ± 0.0006 Å
• c: 24.9538 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1210.27 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No