Information card for entry 4024627

Structure parameters

• Formula: C19 H15 F3 O5 S
• Calculated formula: C19 H15 F3 O5 S
• SMILES: S(=O)(=O)(OC1=C(C(=O)O[C@H]1Cc1ccccc1)Cc1ccccc1)C(F)(F)F
• 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: 7.0114 ± 0.0008 Å
• b: 7.4934 ± 0.0007 Å
• c: 34.767 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1826.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0356
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No