Information card for entry 1557126

Structure parameters

• Formula: C18 H16 O5
• Calculated formula: C18 H16 O5
• Title of publication: Asymmetric pyrone Diels‒Alder reactions enabled by dienamine catalysis
• Authors of publication: Cole, Charles J. F.; Fuentes, Lilia; Snyder, Scott A.
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 2175 - 2180
• a: 11.2987 ± 0.0006 Å
• b: 10.6941 ± 0.0006 Å
• c: 11.9582 ± 0.0007 Å
• α: 90°
• β: 90.723 ± 0.001°
• γ: 90°
• Cell volume: 1444.79 ± 0.14 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: 0.0334
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No