Information card for entry 1554258

Structure parameters

• Formula: C21 H28 O4
• Calculated formula: C21 H28 O4
• SMILES: O=C(c1c(O)cc(OC)c2c1O[C@@]1(C=C[C@H](C[C@H]21)C(C)C)C)C(C)C
• Title of publication: Asymmetric total syntheses of callistrilones B, G and J
• Authors of publication: Hu, Li-Jun; Cheng, Min-Jing; Cao, Jia-Qing; Zhong, Li-Ping; Hu, Ya-Jian; Wang, Ying; Wang, Lei; Ye, Wen-Cai; Li, Chuang-Chuang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 9
• Pages of publication: 1506
• a: 8.8203 ± 0.0001 Å
• b: 9.95 ± 0.0002 Å
• c: 11.3663 ± 0.0002 Å
• α: 90°
• β: 104.882 ± 0.002°
• γ: 90°
• Cell volume: 964.07 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.03
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No