Information card for entry 1511895

Structure parameters

• Formula: C10 H12 O3
• Calculated formula: C10 H12 O3
• SMILES: O=C1O[C@@]2([C@@H]3[C@H]1C(=O)[C@@H](C3)CC2)C
• 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: 9.7707 ± 0.0001 Å
• b: 12.1601 ± 0.0002 Å
• c: 14.4735 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1719.64 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0263
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.067
• 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