Information card for entry 1514176

Structure parameters

• Formula: C21 H22 O10
• Calculated formula: C21 H22 O10
• SMILES: c1(c(cc(c(c1Cc1c(=O)oc(c2ccc(c(c2)O)O)cc1O)O)C(=O)C)C)O.O.O
• 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: 4.3655 ± 0.0006 Å
• b: 49.452 ± 0.005 Å
• c: 8.9782 ± 0.0011 Å
• α: 90°
• β: 91.731 ± 0.013°
• γ: 90°
• Cell volume: 1937.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.1867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No