Information card for entry 4129631

Structure parameters

• Formula: C20 H34 O2
• Calculated formula: C20 H34 O2
• SMILES: C1([C@H]2CC[C@@]34C[C@]([C@@H](CC3)C[C@H]4[C@@]2(CC[C@H]1O)C)(C)O)(C)C.C1([C@@H]2CC[C@]34C[C@@]([C@H](CC3)C[C@@H]4[C@]2(CC[C@@H]1O)C)(C)O)(C)C
• Title of publication: Total Synthesis of Atisane-Type Diterpenoids: Application of Diels-Alder Cycloadditions of Podocarpane-Type Unmasked ortho-Benzoquinones.
• Authors of publication: Song, Liqiang; Zhu, Guili; Liu, Yongjiang; Liu, Bo; Qin, Song
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 42
• Pages of publication: 13706 - 13714
• a: 9.54847 ± 0.00018 Å
• b: 20.5798 ± 0.0003 Å
• c: 9.2024 ± 0.00015 Å
• α: 90°
• β: 97.8741 ± 0.0018°
• γ: 90°
• Cell volume: 1791.27 ± 0.05 ų
• Cell temperature: 126 ± 9 K
• Ambient diffraction temperature: 126 ± 9 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1485
• Weighted residual factors for all reflections included in the refinement: 0.1558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No