Information card for entry 1548833

Structure parameters

• Formula: C18 H31 Cl O5
• Calculated formula: C18 H31 Cl O5
• SMILES: Cl[C@H]1[C@H](O)C2=C([C@@H](O)[C@@H]1O)CO[C@@H]2/C=C/CCCCCCCC.O
• Title of publication: Polyoxygenated Cyclohexenoids with Promising α-Glycosidase Inhibitory Activity Produced by Phomopsis sp. YE3250, an Endophytic Fungus Derived from Paeonia delavayi.
• Authors of publication: Huang, Rong; Jiang, Bo-Guang; Li, Xiao-Nian; Wang, Ya-Ting; Liu, Si-Si; Zheng, Kai-Xuan; He, Jian; Wu, Shao-Hua
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2018
• a: 4.6368 ± 0.0006 Å
• b: 7.8718 ± 0.0009 Å
• c: 25.885 ± 0.003 Å
• α: 90°
• β: 93.657 ± 0.002°
• γ: 90°
• Cell volume: 942.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No