Information card for entry 1511896

Structure parameters

• Formula: C10 H12 O3
• Calculated formula: C10 H12 O3
• SMILES: C1(=O)[C@@H]2[C@@H]3[C@@H](CCC[C@@H]3CC2=O)O1.C1(=O)[C@H]2[C@H]3[C@H](CCC[C@H]3CC2=O)O1
• Title of publication: Versatile Approaches for the Synthesis of Fused-Ring γ-Lactones Utilizing Cyclopropane Intermediates
• Authors of publication: Newhouse, Timothy R.; Kaib, Philip S. J.; Gross, Andrew W.; Corey, E. J.
• Journal of publication: Organic Letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 7
• Pages of publication: 1591
• a: 6.4751 ± 0.0003 Å
• b: 19.7106 ± 0.0008 Å
• c: 6.7241 ± 0.0003 Å
• α: 90°
• β: 96.744 ± 0.002°
• γ: 90°
• Cell volume: 852.25 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No