Information card for entry 4125661

Structure parameters

• Formula: C22 H34 O4
• Calculated formula: C22 H34 O4
• SMILES: O[C@H]1CCC([C@H]2[C@@H](O)C[C@@]34[C@H]([C@]12C)CC1(OCCO1)[C@@H](C(=C)C3)C4)(C)C
• Title of publication: Convergent Route to ent-Kaurane Diterpenoids: Total Synthesis of Lungshengenin D and 1α,6α-Diacetoxy-ent-kaura-9(11),16-dien-12,15-dione.
• Authors of publication: Zhao, Xiangbo; Li, Wu; Wang, Junjie; Ma, Dawei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 8
• Pages of publication: 2932 - 2935
• a: 11.229 ± 0.016 Å
• b: 6.209 ± 0.009 Å
• c: 14.14 ± 0.02 Å
• α: 90°
• β: 113.29 ± 0.02°
• γ: 90°
• Cell volume: 906 ± 2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.2564
• Residual factor for significantly intense reflections: 0.0959
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.2626
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No