Information card for entry 1561639

Structure parameters

• Formula: C21 H30 O3
• Calculated formula: C21 H30 O3
• SMILES: O=C1C2=C(O[C@]3(C[C@@H]4[C@H](C(=O)CCCC4(C)C)C[C@H]3C2)C)CCC1.O=C1C2=C(O[C@@]3(C[C@H]4[C@@H](C(=O)CCCC4(C)C)C[C@@H]3C2)C)CCC1
• Title of publication: Library construction of stereochemically diverse isomers of spirooliganin: their total synthesis and antiviral activity
• Authors of publication: Wang, Ru-Bing; Ma, Shuanggang; Jamieson, Cooper S.; Gao, Rong-Mei; Liu, Yunbao; Li, Yong; Wang, Xiaojing; Li, Yuhuan; Houk, Kendall N.; Qu, Jing; Yu, Shi-shan
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 15.257 ± 0.003 Å
• b: 9.9205 ± 0.0007 Å
• c: 23.3519 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3534.5 ± 0.8 ų
• Cell temperature: 107 ± 2 K
• Ambient diffraction temperature: 107 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No