Information card for entry 4029204

Structure parameters

• Common name: kingianin precursor
• Formula: C34 H36 O6
• Calculated formula: C34 H36 O6
• SMILES: OC[C@H]1[C@@H]([C@H]2[C@@H]3[C@H]4[C@H]5[C@@H]([C@H](C=C4)[C@@H]3C=C[C@@H]12)[C@@H]([C@H]5CO)Cc1cc2OCOc2cc1)Cc1cc2OCOc2cc1.OC[C@@H]1[C@H]([C@@H]2[C@H]3[C@@H]4[C@@H]5[C@H]([C@@H](C=C4)[C@H]3C=C[C@H]12)[C@H]([C@@H]5CO)Cc1cc2OCOc2cc1)Cc1cc2OCOc2cc1
• Title of publication: Intermolecular Radical Cation Diels-Alder (RCDA) Reaction of Bicyclooctadienes: Biomimetic Formal Total Synthesis of Kingianin A and Total Syntheses of Kingianins D, F, H, and J.
• Authors of publication: Lim, Hee Nam; Parker, Kathlyn A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 3
• Pages of publication: 919
• a: 10.5387 ± 0.0004 Å
• b: 12.2952 ± 0.0006 Å
• c: 13.308 ± 0.0005 Å
• α: 117.374 ± 0.004°
• β: 90.911 ± 0.003°
• γ: 111.778 ± 0.004°
• Cell volume: 1385.17 ± 0.13 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1145
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No