Information card for entry 4033329

Structure parameters

• Formula: C15 H18 O3
• Calculated formula: C15 H18 O3
• SMILES: O1C(=O)CCC[C@H](O)C=CC[C@H]1c1ccccc1
• Title of publication: Scalable Regioselective and Stereoselective Synthesis of Functionalized (E)-4-Iodobut-3-en-1-ols: Gram-Scale Total Synthesis of Fungal Decanolides and Derivatives.
• Authors of publication: Sherwood, Alexander M.; Williamson, Samuel E.; Johnson, Stephanie N.; Yilmaz, Anil; Day, Victor W.; Prisinzano, Thomas E.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 2
• Pages of publication: 980 - 992
• a: 6.1091 ± 0.0003 Å
• b: 9.5133 ± 0.0004 Å
• c: 22.6063 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1313.83 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.1823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No