Information card for entry 4134076

Structure parameters

• Formula: C20 H28 O2
• Calculated formula: C20 H28 O2
• SMILES: O=C1C=C2[C@@]3(C(=O)CCC([C@H]3CC[C@]2(CC1)/C=C/C)(C)C)C.O=C1C=C2[C@]3(C(=O)CCC([C@@H]3CC[C@@]2(CC1)/C=C/C)(C)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: 12.2894 ± 0.0002 Å
• b: 8.5781 ± 0.0001 Å
• c: 16.1793 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1705.62 ± 0.04 ų
• Cell temperature: 180 ± 0.12 K
• Ambient diffraction temperature: 180 ± 0.12 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0328
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No