Information card for entry 1557128

Structure parameters

• Formula: C27 H29 N O8
• Calculated formula: C27 H29 N O8
• SMILES: O(C)C(=O)/C=C/C[C@]1(c2cn(C(=O)OC(C)(C)C)c3c2cccc3)C[C@@H]2OC(=O)[C@H]1C=C2C(=O)OC
• 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: 10.1038 ± 0.0007 Å
• b: 12.0566 ± 0.0009 Å
• c: 10.4153 ± 0.0007 Å
• α: 90°
• β: 97.827 ± 0.002°
• γ: 90°
• Cell volume: 1256.95 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0916
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No