Information card for entry 4123780

Structure parameters

• Formula: C33 H36 O6
• Calculated formula: C33 H36 O6
• SMILES: C1(=O)C(/C(=C/C(C)(C)C)c2c(c3ccccc3c(c2C\1=C/CCC)OC)OC)(c1ccc(cc1)C(=O)OC)O
• 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: 10.2794 ± 0.0006 Å
• b: 24.4539 ± 0.0013 Å
• c: 11.2795 ± 0.0006 Å
• α: 90°
• β: 92.034 ± 0.003°
• γ: 90°
• Cell volume: 2833.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0552
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No