Information card for entry 4038066

Structure parameters

• Formula: C17 H20 O6
• Calculated formula: C17 H20 O6
• SMILES: O[C@H]1[C@@]2(O)C(=CC(=O)[C@]1(O)C)[C@H]1C(=O)[C@@H]([C@H]2O)C=CC=C[C@@H]1C
• Title of publication: Fungal Polyketides with Three Distinctive Ring Skeletons from the Fungus <i>Penicillium canescens</i> Uncovered by OSMAC and Molecular Networking Strategies.
• Authors of publication: Zang, Yi; Gong, Yihua; Gong, Jiaojiao; Liu, Junjun; Chen, Chunmei; Gu, Lianghu; Zhou, Yuan; Wang, Jianping; Zhu, Hucheng; Zhang, Yonghui
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 7
• Pages of publication: 4973 - 4980
• a: 8.26368 ± 0.00003 Å
• b: 7.69518 ± 0.00004 Å
• c: 12.43341 ± 0.00005 Å
• α: 90°
• β: 95.7545 ± 0.0004°
• γ: 90°
• Cell volume: 786.662 ± 0.006 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 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: 0.0265
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No