Information card for entry 1553369

Structure parameters

• Formula: C20 H34 O5
• Calculated formula: C20 H36 O5
• SMILES: O[C@]1([C@H](O)CC[C@@H]2[C@]([C@@H](CC[C@@]12C)C)(CCC(=C\C(=O)O)\C)C)C.O
• Title of publication: 3,4- seco-Norclerodane Diterpenoids from the Roots of Polyalthia laui.
• Authors of publication: Yu, Zhang-Xin; Zheng, Cai-Juan; Chen, Guang-Ying; Huang, Rong-Li; Zhou, Xue-Ming; Niu, Zhi-Gang; Li, Xiao-Bao; Han, Chang-Ri; Song, Xiao-Ping
• Journal of publication: Journal of natural products
• Year of publication: 2019
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 27 - 34
• a: 7.22366 ± 0.00009 Å
• b: 15.7069 ± 0.0002 Å
• c: 17.8026 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2019.91 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No