Information card for entry 7157382

Structure parameters

• Chemical name: Xylarilongipin B
• Formula: C20 H28 O3
• Calculated formula: C20 H28 O3
• SMILES: O[C@@H]1C[C@@]2(C34C(=C[C@H]5OC(=O)[C@@]([C@@H]25)(C)C1)CC(C)(CC3)CC4)C
• Title of publication: Diterpenes with bicyclo[2.2.2]octane moieties from the fungicolous fungus Xylaria longipes HFG1018.
• Authors of publication: Chen, He-Ping; Li, Jing; Zhao, Zhen-Zhu; Li, Xinyang; Liu, Shui-Lin; Wang, Qing-Yuan; Liu, Ji-Kai
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 13
• Pages of publication: 2410 - 2415
• a: 7.6786 ± 0.0003 Å
• b: 10.5655 ± 0.0004 Å
• c: 40.1904 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3260.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0833
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1827
• Weighted residual factors for all reflections included in the refinement: 0.2112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No