Information card for entry 4024626

Structure parameters

• Formula: C18 H28 O3
• Calculated formula: C18 H28 O3
• SMILES: O1C(=O)C(=C(O)C1CC1CCCCC1)CC1CCCCC1
• Title of publication: Asymmetric Synthesis, Structure, and Reactivity of Unexpectedly Stable Spiroepoxy-β-Lactones Including Facile Conversion to Tetronic Acids: Application to (+)-Maculalactone A
• Authors of publication: Richard J. Duffy; Kay A. Morris; Ravikrishna Vallakati; Wei Zhang; Daniel Romo
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 4772 - 4781
• a: 14.447 ± 0.003 Å
• b: 9.549 ± 0.002 Å
• c: 12.138 ± 0.003 Å
• α: 90°
• β: 95.406 ± 0.013°
• γ: 90°
• Cell volume: 1667.1 ± 0.7 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.1805
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No