Information card for entry 1540514

Structure parameters

• Formula: C12 H16 O5
• Calculated formula: C12 H16 O5
• SMILES: C1(=O)[C@H](C)CC[C@]2(C(=O)C=C([C@H]([C@H]2O)O)C)O1
• Title of publication: Penicyclones A-E, Antibacterial Polyketides from the Deep-Sea-Derived Fungus Penicillium sp. F23-2.
• Authors of publication: Guo, Wenqiang; Zhang, Zhenzhen; Zhu, Tianjiao; Gu, Qianqun; Li, Dehai
• Journal of publication: Journal of natural products
• Year of publication: 2015
• Journal volume: 78
• Journal issue: 11
• Pages of publication: 2699 - 2703
• a: 9.2138 ± 0.0009 Å
• b: 7.3606 ± 0.0006 Å
• c: 16.9811 ± 0.0012 Å
• α: 90°
• β: 102.272 ± 0.008°
• γ: 90°
• Cell volume: 1125.33 ± 0.17 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: 0.0545
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No