Information card for entry 1558581

Structure parameters

• Formula: C19 H14 O7
• Calculated formula: C19 H14 O7
• SMILES: O1C(=O)[C@@]2(c3cc(O)c4c(c3[C@H]1CC2)C(=O)c1oc(cc1C4=O)CO)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: 8.4122 ± 0.0005 Å
• b: 20.175 ± 0.0011 Å
• c: 26.6799 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4528 ± 0.5 ų
• Cell temperature: 277 ± 2 K
• Ambient diffraction temperature: 277 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: 0.06
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No