Information card for entry 1553368

Structure parameters

• Formula: C21 H30 O4
• Calculated formula: C21 H30 O4
• SMILES: C([C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC(=C2C)C=O)C)C)CC1=CC(=O)O[C@H]1OC
• 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: 7.02787 ± 0.00012 Å
• b: 11.2128 ± 0.0002 Å
• c: 24.3184 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1916.34 ± 0.06 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: 0.0431
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No