Information card for entry 7153704

Structure parameters

• Formula: C28 H24 O3
• Calculated formula: C28 H24 O3
• SMILES: c12c(cccc1)[C@@]1([C@H]3[C@H](C(=O)C=CC3=O)[C@H]2[C@H]2[C@@H]1[C@H]1C[C@@H]2CC1)C(=O)c1ccccc1.c12c(cccc1)[C@]1([C@@H]3[C@@H](C(=O)C=CC3=O)[C@@H]2[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)C(=O)c1ccccc1
• Title of publication: Gold-catalyzed tandem Diels-Alder reactions of enynals/enynones with alkenes: generation and trapping of cyclic o-QDMs.
• Authors of publication: Zhu, Shifa; Hu, Lang; Jiang, Huanfeng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 24
• Pages of publication: 4104 - 4111
• a: 10.1157 ± 0.0003 Å
• b: 21.1608 ± 0.0004 Å
• c: 10.7272 ± 0.0003 Å
• α: 90°
• β: 116.05 ± 0.003°
• γ: 90°
• Cell volume: 2062.95 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No