Information card for entry 4134074

Structure parameters

• Formula: C20 H30 O2
• Calculated formula: C20 H30 O2
• SMILES: O=C1[C@@H]2C[C@]3(C(=C1)[C@]1([C@H](CC3)C(CC[C@@H]1O)(C)C)C)C[C@H]2C.O=C1[C@H]2C[C@@]3(C(=C1)[C@@]1([C@@H](CC3)C(CC[C@H]1O)(C)C)C)C[C@@H]2C
• Title of publication: Protecting-Group-Free Syntheses of <i>ent</i>-Kaurane Diterpenoids: [3+2+1] Cycloaddition/Cycloalkenylation Approach.
• Authors of publication: Wang, Jin; Hong, Benke; Hu, Dachao; Kadonaga, Yuichiro; Tang, Ruyao; Lei, Xiaoguang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 7.0073 ± 0.0003 Å
• b: 11.0777 ± 0.0004 Å
• c: 12.3625 ± 0.0006 Å
• α: 114.095 ± 0.004°
• β: 94.197 ± 0.004°
• γ: 97.996 ± 0.003°
• Cell volume: 858.49 ± 0.07 ų
• Cell temperature: 179.99 ± 0.1 K
• Ambient diffraction temperature: 179.99 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0638
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1451
• Weighted residual factors for all reflections included in the refinement: 0.1529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No