Information card for entry 4123778

Structure parameters

• Formula: C28 H34 O5
• Calculated formula: C28 H34 O5
• SMILES: c1(ccc(c2/C(=C\CCC)C(=O)C(C(=C\CCC)\c12)(c1c(cccc1)CCO)O)OC)OC
• Title of publication: Ruthenium(0) Catalyzed Endiyne-α-Ketol [4 + 2] Cycloaddition: Convergent Assembly of Type II Polyketide Substructures via C-C Bond Forming Transfer Hydrogenation.
• Authors of publication: Saxena, Aakarsh; Perez, Felix; Krische, Michael J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 18
• Pages of publication: 5883 - 5886
• a: 9.993 ± 0.003 Å
• b: 11.519 ± 0.004 Å
• c: 11.598 ± 0.004 Å
• α: 67.142 ± 0.006°
• β: 86.465 ± 0.007°
• γ: 83.25 ± 0.007°
• Cell volume: 1221.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0823
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No