Information card for entry 4129638

Structure parameters

• Formula: C21 H36 O5
• Calculated formula: C21 H36 O5
• SMILES: O[C@]12[C@]3(CC[C@H](O)C([C@@H]3CC[C@]32[C@@H](O)C(OC)(OC)[C@@H](C1)CC3)(C)C)C.O[C@@]12[C@@]3(CC[C@@H](O)C([C@H]3CC[C@@]32[C@H](O)C(OC)(OC)[C@H](C1)CC3)(C)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: 19.6962 ± 0.0002 Å
• b: 9.17775 ± 0.00013 Å
• c: 22.1774 ± 0.0003 Å
• α: 90°
• β: 91.7035 ± 0.0012°
• γ: 90°
• Cell volume: 4007.17 ± 0.09 ų
• Cell temperature: 293 ± 2 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: 0.0838
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1866
• Weighted residual factors for all reflections included in the refinement: 0.2045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No