Information card for entry 7115424

Structure parameters

• Formula: C18 H20 O4
• Calculated formula: C18 H20 O4
• SMILES: [C@H]12[C@H]3CC(=O)[C@@]4(CCC[C@H]4[C@@H]1[C@H](O3)Oc1ccc(cc1)C)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: 9.8857 ± 0.0003 Å
• b: 7.1169 ± 0.0002 Å
• c: 10.7398 ± 0.0004 Å
• α: 90°
• β: 93.306 ± 0.002°
• γ: 90°
• Cell volume: 754.35 ± 0.04 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: 0.0281
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No