Information card for entry 7154364

Structure parameters

• Formula: C26 H28 O5 S
• Calculated formula: C26 H28 O5 S
• SMILES: S1(=O)(=O)[C@H]2[C@@H]([C@@H]3CCCC(=C\c4ccc(OC)cc4)/[C@]3(O)[C@H]2C=C1)c1ccc(OC)cc1.S1(=O)(=O)[C@@H]2[C@H]([C@H]3CCCC(=C\c4ccc(OC)cc4)/[C@@]3(O)[C@@H]2C=C1)c1ccc(OC)cc1
• Title of publication: Diastereoselective tandem reactions of substituted 3-sulfolenes with bis-vinyl ketones leading to highly functionalized bicyclic and tricyclic frameworks.
• Authors of publication: Brant, Michael G.; Friedmann, Jordan N.; Bohlken, Connor G.; Oliver, Allen G.; Wulff, Jeremy E.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 15
• Pages of publication: 4581 - 4588
• a: 9.0583 ± 0.0006 Å
• b: 29.646 ± 0.002 Å
• c: 8.5818 ± 0.0006 Å
• α: 90°
• β: 106.748 ± 0.002°
• γ: 90°
• Cell volume: 2206.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0485
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No