Information card for entry 1557130

Structure parameters

• Formula: C27 H29 N O8
• Calculated formula: C27 H29 N O8
• SMILES: O(C(C)(C)C)C(=O)n1c2ccccc2c(c1)[C@]1(C[C@H]2OC(=O)[C@@H]1C=C2C(=O)OC)C/C=C/C(=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: 26.9187 ± 0.001 Å
• b: 7.6682 ± 0.0003 Å
• c: 12.9814 ± 0.0005 Å
• α: 90°
• β: 108.271 ± 0.003°
• γ: 90°
• Cell volume: 2544.5 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0876
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No