Information card for entry 1518385

Structure parameters

• Formula: C33 H42 O6
• Calculated formula: C33 H42 O6
• SMILES: [C@@]12(C(C)(C)[C@H]3C[C@@H]4C(C)([C@H](C[C@@]4([C@@]45[C@@](C[C@H](C(C)(C)O5)O4)(C1=O)C3)C2=O)C(C)(C)O)C)C(=O)c1ccccc1
• Title of publication: Dioxasampsones A and B, two polycyclic polyprenylated acylphloroglucinols with unusual epoxy-ring-fused skeleton from Hypericum sampsonii.
• Authors of publication: Tian, Wen-Jing; Qiu, Yu-Qin; Yao, Xiao-Jun; Chen, Hai-Feng; Dai, Yi; Zhang, Xiao-Kun; Yao, Xin-Sheng
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 24
• Pages of publication: 6346 - 6349
• a: 7.695 ± 0.0002 Å
• b: 20.3926 ± 0.0004 Å
• c: 9.0759 ± 0.0002 Å
• α: 90°
• β: 103.862 ± 0.002°
• γ: 90°
• Cell volume: 1382.72 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0319
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0898
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 0.797
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No