Information card for entry 4108199

Structure parameters

• Formula: C31 H38 O4
• Calculated formula: C31 H38 O4
• SMILES: O1[C@]2([C@@H]3C(=CC[C@H]([C@@H]3[C@H]2C(=O)[C@@]21[C@@](COC2=O)(C)C=C)[C@@H](C)CCC=C(C)C)C)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: 9.801 ± 0.002 Å
• b: 6.4441 ± 0.0013 Å
• c: 21.491 ± 0.004 Å
• α: 90°
• β: 97.21 ± 0.03°
• γ: 90°
• Cell volume: 1346.6 ± 0.5 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: 0.089
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No