Information card for entry 4033609

Structure parameters

• Common name: Oxidopyrylium dimer 14
• Chemical name: racemic (1R,2R,6R,7R)-6,9-dimethoxy-2,7-dimethyl-3,11- dioxatricyclo[5.3.1.12,6]dodeca-4,9-diene-8,12-dione
• Formula: C14 H16 O6
• Calculated formula: C14 H16 O6
• Title of publication: Maltol- and Allomaltol-Derived Oxidopyrylium Ylides: Methyl Substitution Pattern Kinetically Influences [5 + 3] Dimerization versus [5 + 2] Cycloaddition Reactions.
• Authors of publication: Bejcek, Lauren P.; Garimallaprabhakaran, Aswin K.; Suyabatmaz, Duygu M.; Greer, Alexander; Hersh, William H.; Greer, Edyta M.; Murelli, Ryan P.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• a: 8.6979 ± 0.0019 Å
• b: 13.609 ± 0.003 Å
• c: 22.635 ± 0.005 Å
• α: 90°
• β: 99.274 ± 0.002°
• γ: 90°
• Cell volume: 2644.3 ± 1 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: 0.1687
• Residual factor for significantly intense reflections: 0.1319
• Weighted residual factors for significantly intense reflections: 0.2484
• Weighted residual factors for all reflections included in the refinement: 0.2631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.289
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No