Information card for entry 4129636

Structure parameters

• Formula: C21 H34 O5
• Calculated formula: C21 H34 O5
• SMILES: O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(O)CC[C@H]4C[C@@]23C(=O)C4(OC)OC)C1(C)C.O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(O)CC[C@@H]4C[C@]23C(=O)C4(OC)OC)C1(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: 18.1271 ± 0.0003 Å
• b: 10.22139 ± 0.00013 Å
• c: 21.7064 ± 0.0002 Å
• α: 90°
• β: 101.053 ± 0.0012°
• γ: 90°
• Cell volume: 3947.24 ± 0.09 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No