Information card for entry 7115421

Structure parameters

• Common name: Simanis/Mitchell bis-ether from hexanes evaporation
• Formula: C11 H14 O3
• Calculated formula: C11 H14 O3
• SMILES: [C@H]12[C@H]3CC(=O)[C@@]4(CCC[C@H]4[C@@H]1CO3)O2
• 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: 7.1815 ± 0.0002 Å
• b: 8.0509 ± 0.0002 Å
• c: 15.957 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 922.59 ± 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: 0.0307
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No