Information card for entry 7104174

Structure parameters

• Formula: C21 H26 O5
• Calculated formula: C21 H26 O5
• SMILES: O[C@]12[C@@H](C(=O)c3c(C(=O)OCC)c(ccc3CC2)O)CC[C@H]2[C@@H]1CCC2.O[C@@]12[C@H](C(=O)c3c(C(=O)OCC)c(ccc3CC2)O)CC[C@@H]2[C@H]1CCC2
• Title of publication: A model study for the concise construction of the oxapentacyclic core of cortistatins through intramolecular Diels‒Alder and oxidative dearomatization‒cyclization reactions
• Authors of publication: Liu, Lianzhu; Gao, Yingxiang; Che, Chao; Wu, Na; Wang, David Zhigang; Li, Chuang-Chuang; Yang, Zhen
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 6
• Pages of publication: 662 - 664
• a: 9.2758 ± 0.0019 Å
• b: 9.802 ± 0.002 Å
• c: 20.869 ± 0.004 Å
• α: 90°
• β: 102.05 ± 0.03°
• γ: 90°
• Cell volume: 1855.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.12
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No