Information card for entry 1557124

Structure parameters

• Formula: C37 H32 Br2 O9
• Calculated formula: C37 H32 Br2 O9
• SMILES: Br[C@]12[C@]3(C/C=C/C(=O)OC)CCC[C@@H]3[C@H](OC1=O)C(=C2)C(=O)c1ccccc1.Brc1cc(/C=C/C(=O)OC)c(oc1=O)c1ccccc1.Br[C@@]12[C@@]3(C/C=C/C(=O)OC)CCC[C@H]3[C@@H](OC1=O)C(=C2)C(=O)c1ccccc1.Brc1cc(/C=C/C(=O)OC)c(oc1=O)c1ccccc1
• 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: 15.4799 ± 0.0006 Å
• b: 12.7561 ± 0.0005 Å
• c: 17.7032 ± 0.0007 Å
• α: 90°
• β: 110.471 ± 0.001°
• γ: 90°
• Cell volume: 3275 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0536
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0669
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No