Information card for entry 7115425

Structure parameters

• Formula: C24 H22 O5
• Calculated formula: C24 H22 O5
• SMILES: [C@H]12[C@H]3CC(=O)[C@@]4(CCC[C@H]4[C@@H]1[C@H](O3)OC(=O)c1ccc(cc1)c1ccccc1)O2.[C@@H]12[C@@H]3CC(=O)[C@]4(CCC[C@@H]4[C@H]1[C@@H](O3)OC(=O)c1ccc(cc1)c1ccccc1)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: 8.2563 ± 0.0004 Å
• b: 12.5278 ± 0.0007 Å
• c: 18.4201 ± 0.001 Å
• α: 90°
• β: 94.169 ± 0.003°
• γ: 90°
• Cell volume: 1900.21 ± 0.17 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1062
• Weighted residual factors for all reflections included in the refinement: 0.1083
• 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