Information card for entry 4134078

Structure parameters

• Formula: C20 H26 O2
• Calculated formula: C20 H26 O2
• SMILES: O=C1CCC(C)(C)[C@H]2[C@]1(C1=CC(=O)[C@H]3C[C@]1(CC2)C=C3C)C.O=C1CCC(C)(C)[C@@H]2[C@@]1(C1=CC(=O)[C@@H]3C[C@@]1(CC2)C=C3C)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: 20.5218 ± 0.0004 Å
• b: 11.9368 ± 0.0002 Å
• c: 13.426 ± 0.0002 Å
• α: 90°
• β: 93.652 ± 0.002°
• γ: 90°
• Cell volume: 3282.22 ± 0.1 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 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: 0.0647
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No