Information card for entry 7228395

Structure parameters

• Formula: C19 H30 O6
• Calculated formula: C19 H30 O6
• SMILES: O([C@@H]1[C@]23O[C@H]4[C@H]([C@@H](OC)[C@H](OC)[C@H]4[C@](O)(C1)C)[C@H]2CC3(C)C)C(=O)C
• Title of publication: Highly oxygenated caryophyllene-type and drimane-type sesquiterpenes from Pestalotiopsis adusta, an endophytic fungus of Sinopodophyllum hexandrum
• Authors of publication: Xiao, Jian; Lin, Libin; Hu, Jiayao; Jiao, Furong; Duan, Dongzhu; Zhang, Qiang; Tang, Haoyu; Gao, Jinming; Wang, Le; Wang, Xiaoling
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 46
• Pages of publication: 29071
• a: 5.8418 ± 0.0013 Å
• b: 18.7 ± 0.004 Å
• c: 8.993 ± 0.0015 Å
• α: 90°
• β: 92.986 ± 0.018°
• γ: 90°
• Cell volume: 981.1 ± 0.3 ų
• Cell temperature: 296.71 ± 0.1 K
• Ambient diffraction temperature: 296.71 ± 0.1 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: 0.118
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.2249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No