Information card for entry 1514177

Structure parameters

• Formula: C15 H16 O6
• Calculated formula: C15 H16 O6
• SMILES: OC1=C(Cc2c(O)c(cc(C)c2O)C(=O)C)C(=O)O[C@@H]1C
• Title of publication: Peniphenones A-D from the Mangrove Fungus Penicillium dipodomyicola HN4-3A as Inhibitors of Mycobacterium tuberculosis Phosphatase MptpB.
• Authors of publication: Li, Hanxiang; Jiang, Jieyi; Liu, Zhaoming; Lin, Shaoe; Xia, Guoping; Xia, Xuekui; Ding, Bo; He, Lei; Lu, Yongjun; She, Zhigang
• Journal of publication: Journal of natural products
• Year of publication: 2014
• Journal volume: 77
• Journal issue: 4
• Pages of publication: 800 - 806
• a: 4.5279 ± 0.0001 Å
• b: 15.4658 ± 0.0003 Å
• c: 19.9377 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1396.19 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0278
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No