Information card for entry 7115422

Structure parameters

• Common name: Lactone 4D Simanis/Mitchell
• Formula: C11 H12 O4
• Calculated formula: C11 H12 O4
• Title of publication: Investigation of oxidopyrylium-alkene [5+2] cycloaddition conjugate addition cascade (C^3^) sequences
• Authors of publication: Simanis, Justin A.; Law, C. Marshall; Woodall, Erica L.; Hamaker, Christopher G.; Goodell, John R.; Mitchell, T. Andrew
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2014
• Journal volume: 50
• Journal issue: 65
• Pages of publication: 9130 - 9133
• a: 11.8981 ± 0.0003 Å
• b: 9.1977 ± 0.0002 Å
• c: 8.6578 ± 0.0002 Å
• α: 90°
• β: 97.981 ± 0.001°
• γ: 90°
• Cell volume: 938.29 ± 0.04 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0347
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No