Information card for entry 1567983

Structure parameters

• Formula: C20 H30 O3
• Calculated formula: C20 H30 O3
• SMILES: O[C@@H]1C[C@@]2([C@@H](C([C@@H]1O)(C)C)CCc1c2cc(O)c(c1)C(C)C)C.O[C@H]1C[C@]2([C@H](C([C@H]1O)(C)C)CCc1c2cc(O)c(c1)C(C)C)C
• Title of publication: InI3-catalyzed polyene cyclization of allenes and its application in the total synthesis of seven abietane-type diterpenoids
• Authors of publication: Huo, Chen-Yu; Zheng, Tian-Lu; Dai, Wei-Hao; Zhang, Zi-Hao; Wang, Jin-Da; Zhu, Dao-Yong; Wang, Shao-Hua; Zhang, Xiao-Ming; Xu, Xue-Tao
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 24.7444 ± 0.0007 Å
• b: 6.096 ± 0.0002 Å
• c: 22.996 ± 0.0006 Å
• α: 90°
• β: 95.293 ± 0.002°
• γ: 90°
• Cell volume: 3453.97 ± 0.18 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1083
• Residual factor for significantly intense reflections: 0.0943
• Weighted residual factors for significantly intense reflections: 0.2859
• Weighted residual factors for all reflections included in the refinement: 0.3056
• Goodness-of-fit parameter for all reflections included in the refinement: 1.231
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No