Information card for entry 1561641

Structure parameters

• Formula: C21 H30 O3
• Calculated formula: C21 H30 O3
• SMILES: O=C1CCCC2=C1C[C@H]1C[C@H]3C(CCCC(=O)[C@@H]3C[C@]1(O2)C)(C)C.O=C1CCCC2=C1C[C@@H]1C[C@@H]3C(CCCC(=O)[C@H]3C[C@@]1(O2)C)(C)C
• 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: 6.0339 ± 0.0001 Å
• b: 11.8215 ± 0.0003 Å
• c: 13.8305 ± 0.0003 Å
• α: 110.674 ± 0.002°
• β: 101.373 ± 0.002°
• γ: 97.79 ± 0.002°
• Cell volume: 881.95 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No