Information card for entry 4123777

Structure parameters

• Formula: C22 H0 N2 O4
• Calculated formula: C26 H28 O4
• SMILES: C1(=C\CCC)\c2ccccc2/C(=C\CCC)C(C1=O)(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: 9.3536 ± 0.0011 Å
• b: 11.4987 ± 0.0013 Å
• c: 11.6776 ± 0.0012 Å
• α: 61.283 ± 0.003°
• β: 74.902 ± 0.004°
• γ: 78.669 ± 0.004°
• Cell volume: 1059.7 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No