Information card for entry 7228396

Structure parameters

• Formula: C18 H26 O5
• Calculated formula: C18 H26 O5
• SMILES: O1[C@]23[C@@H]([C@H]4[C@H]5O[C@@](C[C@@H]2OC(=O)C)([C@H]([C@H]5OC)[C@@H]14)C)CC3(C)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: 8.1708 ± 0.0004 Å
• b: 18.5668 ± 0.0008 Å
• c: 11.4565 ± 0.0006 Å
• α: 90°
• β: 96.846 ± 0.004°
• γ: 90°
• Cell volume: 1725.62 ± 0.15 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: 0.1279
• Residual factor for significantly intense reflections: 0.0714
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No