Information card for entry 4108204

Structure parameters

• Formula: C23 H22 O5
• Calculated formula: C23 H22 O5
• SMILES: O1C(=CC(=O)[C@@]21C(=O)OC[C@@]2(C)CCOCc1ccccc1)c1ccccc1
• Title of publication: Total Synthesis, Revised Structure, and Biological Evaluation of Biyouyanagin A and Analogues Thereof
• Authors of publication: K. C. Nicolaou; T. Robert Wu; David Sarlah; David M. Shaw; Eric Rowcliffe; Dennis R. Burton
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 11114 - 11121
• a: 10.971 ± 0.002 Å
• b: 7.6978 ± 0.0015 Å
• c: 11.741 ± 0.002 Å
• α: 90°
• β: 97.31 ± 0.03°
• γ: 90°
• Cell volume: 983.5 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1132
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.185
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No