Information card for entry 1558578

Structure parameters

• Formula: C20 H30 O4
• Calculated formula: C20 H30 O4
• SMILES: O=C1CC[C@]2([C@](O)(C1(C)C)CCC(=C)[C@@H]2CC/C(=C/C(=O)O)C)C
• Title of publication: Cytotoxic Diterpenoids from <i>Caryopteris aureoglandulosa</i>.
• Authors of publication: Mao, Xu-Dong; Zhang, Cheng-Gang; Chen, Ting; Zhao, Sen-Miao; Chou, Gui-Xin
• Journal of publication: Journal of natural products
• Year of publication: 2020
• Journal volume: 83
• Journal issue: 7
• Pages of publication: 2093 - 2101
• a: 7.57 ± 0.0001 Å
• b: 10.8882 ± 0.0002 Å
• c: 45.5723 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3756.24 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 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: 0.1108
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No