Information card for entry 7158363

Structure parameters

• Formula: C26 H30 O4
• Calculated formula: C26 H30 O4
• SMILES: O1c2c(C[C@]31C=C[C@H](CC3)C(C)C)c(OC)cc(O)c2C(=O)CCc1ccccc1
• Title of publication: Total syntheses of (+)-adunctins C and D: assignment of their absolute configurations.
• Authors of publication: Xiao, Jian; Zhao, Jun; Wang, Ya-Wen; Luo, Gan; Peng, Yu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 45
• Pages of publication: 9840 - 9843
• a: 10.6249 ± 0.0004 Å
• b: 10.6722 ± 0.0005 Å
• c: 11.3614 ± 0.0005 Å
• α: 105.317 ± 0.004°
• β: 102.94 ± 0.004°
• γ: 105.98 ± 0.004°
• Cell volume: 1131.72 ± 0.1 ų
• Cell temperature: 293.6 ± 0.1 K
• Ambient diffraction temperature: 293.6 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.2089
• Weighted residual factors for all reflections included in the refinement: 0.2322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No