Information card for entry 1501817

Structure parameters

• Common name: Penipanoid A
• Chemical name: 2-(5-(4-hydroxybenzyl)-1H-1,2,4-triazol-1-yl)benzoic acid
• Formula: C16 H13 N3 O3
• Calculated formula: C16 H13 N3 O3
• SMILES: n1n(c(nc1)Cc1ccc(O)cc1)c1c(C(=O)O)cccc1
• Title of publication: Triazole and dihydroimidazole alkaloids from the marine sediment-derived fungus Penicillium paneum SD-44.
• Authors of publication: Li, Chun-Shun; An, Chun-Yan; Li, Xiao-Ming; Gao, Shu-Shan; Cui, Chuan-Ming; Sun, Hao-Fen; Wang, Bin-Gui
• Journal of publication: Journal of natural products
• Year of publication: 2011
• Journal volume: 74
• Journal issue: 5
• Pages of publication: 1331 - 1334
• a: 15.595 ± 0.003 Å
• b: 11.656 ± 0.002 Å
• c: 17.393 ± 0.004 Å
• α: 90°
• β: 114.91 ± 0.03°
• γ: 90°
• Cell volume: 2867.5 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No