Information card for entry 7115420

Structure parameters

• Formula: C13 H18 O4
• Calculated formula: C13 H18 O4
• SMILES: [C@@H]12[C@@H]3CC(=O)[C@]4(CCC[C@@H]4[C@H]1[C@@](CC)(O3)O)O2.[C@H]12[C@H]3CC(=O)[C@@]4(CCC[C@H]4[C@@H]1[C@](CC)(O3)O)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: 23.3014 ± 0.0013 Å
• b: 23.3014 ± 0.0013 Å
• c: 8.5463 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4640.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No