Information card for entry 4129635

Structure parameters

• Formula: C21 H34 O6
• Calculated formula: C21 H34 O6
• SMILES: O[C@@H]1C(OC)(OC)[C@@H]2C[C@@]3(O)[C@@]4(CCC(=O)C(C)([C@H]4CC[C@]13[C@H](O)C2)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: 7.3753 ± 0.0004 Å
• b: 13.5428 ± 0.0007 Å
• c: 19.1838 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1916.12 ± 0.17 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No