Information card for entry 7154027

Structure parameters

• Formula: C43 H60 O16
• Calculated formula: C43 H60 O16
• SMILES: O1[C@@]23O[C@]2(CC[C@]21C(=O)[C@@]14[C@H]([C@H](O)[C@@](O)(OC1)[C@]15[C@H]4CC[C@H]([C@H]1O)C(=C)C5=O)C(C2)(C)C)CC([C@@H]1[C@@]23[C@H]3[C@]4([C@H](O)[C@H](C(=C)C4=O)CC3)[C@@]([C@H]1O)(OC2)O)(C)C.O.O.OC
• Title of publication: ent-Kaurane-based regio- and stereoselective inverse electron demand hetero-Diels-Alder reactions: synthesis of dihydropyran-fused diterpenoids.
• Authors of publication: Ding, Chunyong; Wang, Lili; Chen, Haijun; Wild, Christopher; Ye, Na; Ding, Ye; Wang, Tianzhi; White, Mark A.; Shen, Qiang; Zhou, Jia
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 42
• Pages of publication: 8442 - 8452
• a: 10.054 ± 0.0015 Å
• b: 16.853 ± 0.002 Å
• c: 23.794 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4031.7 ± 0.9 ų
• Cell temperature: 263 K
• Ambient diffraction temperature: 263 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for all reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0046
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No