Information card for entry 4129629

Structure parameters

• Formula: C23 H26 O3
• Calculated formula: C23 H26 O3
• SMILES: O=C1[C@]23C(=C[C@@H](c4c2cccc4)C1=O)[C@@]1([C@H](C([C@@H](O)CC1)(C)C)CC3)C.O=C1[C@@]23C(=C[C@H](c4c2cccc4)C1=O)[C@]1([C@@H](C([C@H](O)CC1)(C)C)CC3)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: 12.6632 ± 0.0003 Å
• b: 14.6384 ± 0.0004 Å
• c: 11.1116 ± 0.0003 Å
• α: 90°
• β: 115.882 ± 0.003°
• γ: 90°
• Cell volume: 1853.14 ± 0.1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0618
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No