Information card for entry 4134080

Structure parameters

• Formula: C20 H30 O2
• Calculated formula: C20 H30 O2
• SMILES: O[C@H]1CCC([C@@H]2[C@]1(C)C1=CC(=O)[C@@H]3C[C@@]1(CC2)C[C@@H]3C)(C)C.O[C@@H]1CCC([C@H]2[C@@]1(C)C1=CC(=O)[C@H]3C[C@]1(CC2)C[C@H]3C)(C)C
• 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: 20.4927 ± 0.0005 Å
• b: 13.2198 ± 0.0003 Å
• c: 12.8593 ± 0.0003 Å
• α: 90°
• β: 102.596 ± 0.002°
• γ: 90°
• Cell volume: 3399.86 ± 0.14 ų
• Cell temperature: 180 ± 0.1 K
• Ambient diffraction temperature: 180 ± 0.1 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: 0.0687
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No