Information card for entry 4516765

Structure parameters

• Formula: C14 H16 O5
• Calculated formula: C14 H16 O5
• Title of publication: Synergistic Ion-Binding Catalysis Demonstrated via an Enantioselective, Catalytic [2,3]-Wittig Rearrangement.
• Authors of publication: Kennedy, C. Rose; Guidera, Jennifer A.; Jacobsen, Eric N.
• Journal of publication: ACS central science
• Year of publication: 2016
• Journal volume: 2
• Journal issue: 6
• Pages of publication: 416 - 423
• a: 5.6658 ± 0.0001 Å
• b: 13.9473 ± 0.0003 Å
• c: 16.7395 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1322.8 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No