Information card for entry 4133872

Structure parameters

• Formula: C28 H41 I O2
• Calculated formula: C28 H41 I O2
• SMILES: C1C[C@@H]2C[C@]32C(=O)[C@H]([C@@]24[C@@H]([C@@]13C)CC[C@@]2([C@H](CCC4=O)[C@H](C)/C=C/[C@@H](C(C)C)C)C)I
• Title of publication: Synthesis of Swinhoeisterol A, Dankasterone A and B, and Periconiastone A by Radical Framework Reconstruction.
• Authors of publication: Duecker, Fenja L.; Heinze, Robert C.; Heretsch, Philipp
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 9.8801 ± 0.0014 Å
• b: 11.6963 ± 0.0017 Å
• c: 11.5219 ± 0.0017 Å
• α: 90°
• β: 104.747 ± 0.005°
• γ: 90°
• Cell volume: 1287.6 ± 0.3 ų
• Ambient diffraction temperature: 99.96 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0496
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No