Information card for entry 1553370

Structure parameters

• Formula: C19 H30 O5
• Calculated formula: C19 H30 O5
• SMILES: OC(=O)/C=C(/CC[C@@]1([C@@H](CC(=O)O)[C@](C(=O)C)(CC[C@H]1C)C)C)C
• 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: 8.2372 ± 0.0002 Å
• b: 25.7913 ± 0.0007 Å
• c: 9.2037 ± 0.0002 Å
• α: 90°
• β: 102.626 ± 0.003°
• γ: 90°
• Cell volume: 1908.02 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0856
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1832
• Weighted residual factors for all reflections included in the refinement: 0.2058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No