Information card for entry 1566293

Structure parameters

• Formula: C26 H30 O9
• Calculated formula: C26 H30 O9
• SMILES: O=C1[C@]2(C(=O)OC)[C@H]3[C@@](C[C@@H]4[C@@]2(CC=C2C(=CC(=O)OC2(C)C)[C@@]24OC2)C)(C(=O)O[C@H]3O[C@@H]1C)C
• Title of publication: <i>Seco</i> and Nor-<i>seco</i> Isodhilarane-Type Meroterpenoids from <i>Penicillium purpurogenum</i> and the Configuration Revisions of Related Compounds.
• Authors of publication: Wu, Yu-Zhuo; Xia, Gui-Yang; Xia, Huan; Wang, Ling-Yan; Wang, Ya-Nan; Li, Li; Shang, Hong-Cai; Lin, Sheng
• Journal of publication: Journal of natural products
• Year of publication: 2022
• Journal volume: 85
• Journal issue: 1
• Pages of publication: 248 - 255
• a: 8.20954 ± 0.00015 Å
• b: 13.0261 ± 0.0002 Å
• c: 22.2179 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2375.94 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0397
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No