Information card for entry 7120854

Structure parameters

• Chemical name: 3-methoxy-3-(2-methoxy-3-phenylcyclopropyl)propanoic acid
• Formula: C14 H18 O4
• Calculated formula: C14 H18 O4
• Title of publication: Evidence for Heterolytic Cleavage of a Cyclic Oxonium Ylide: Implications for the Mechanism of the Stevens [1,2]-Shift
• Authors of publication: Hosseini, Seyedeh Nargess; Johnston, Jeffrey R.; West, Frederick G.
• Journal of publication: Chemical Communications
• Year of publication: 2017
• a: 8.3677 ± 0.0006 Å
• b: 38.144 ± 0.003 Å
• c: 8.4959 ± 0.0006 Å
• α: 90°
• β: 90.9892 ± 0.001°
• γ: 90°
• Cell volume: 2711.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0688
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No