Information card for entry 1511897

Structure parameters

• Formula: C9 H10 O4
• Calculated formula: C9 H10 O4
• SMILES: [C@@H]12CCC[C@H]3C1C(C(=O)O2)C(=O)O3
• 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: 11.2375 ± 0.0003 Å
• b: 6.1253 ± 0.0001 Å
• c: 11.8492 ± 0.0003 Å
• α: 90°
• β: 95.395 ± 0.001°
• γ: 90°
• Cell volume: 812 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No