Information card for entry 4108202

Structure parameters

• Formula: C16 H18 O4
• Calculated formula: C16 H18 O4
• SMILES: O1C(=O)[C@](O)([C@@](C1)(C)CCOCc1ccccc1)C#C
• 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: 6.3993 ± 0.0009 Å
• b: 6.3993 ± 0.0009 Å
• c: 36.513 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1495.2 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1456
• Weighted residual factors for all reflections included in the refinement: 0.153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.244
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No