Information card for entry 7153705

Structure parameters

• Formula: C28 H22 O3
• Calculated formula: C28 H22 O3
• SMILES: O=C1C2=C(C(=O)C=C1)[C@@H]1c3c([C@@]2(C(=O)c2ccccc2)[C@@H]2[C@H]1[C@@H]1C[C@H]2CC1)cccc3.O=C1C2=C(C(=O)C=C1)[C@H]1c3c([C@]2(C(=O)c2ccccc2)[C@H]2[C@@H]1[C@H]1C[C@@H]2CC1)cccc3
• 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: 12.1109 ± 0.0016 Å
• b: 12.2037 ± 0.0016 Å
• c: 13.4259 ± 0.0018 Å
• α: 90°
• β: 91.302 ± 0.002°
• γ: 90°
• Cell volume: 1983.8 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No