Information card for entry 7123764

Structure parameters

• Formula: C14 H14 O5
• Calculated formula: C14 H14 O5
• Title of publication: Copper-Catalyzed Desymmetrization of Prochiral 4,4-Disubstituted Cyclopentenes via a Site-Selective Allylic Oxidation Reaction: A Concise Total Synthesis of Untenone A
• Authors of publication: Gui, Qingwen; Wang, JuanJuan; Ng, Sean; Dancevic, Anja; Wright, Timothy B.; Evans, P. Andrew
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 7.5934 ± 0.0002 Å
• b: 6.2414 ± 0.0002 Å
• c: 26.6906 ± 0.0007 Å
• α: 90°
• β: 94.31 ± 0.001°
• γ: 90°
• Cell volume: 1261.38 ± 0.06 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No