Information card for entry 1513741

Structure parameters

• Formula: C13 H12 O3
• Calculated formula: C13 H12 O3
• SMILES: O(Cc1ccccc1)c1c(occc1=O)C
• Title of publication: 3-Hydroxy-4-pyridinone derivatives as metal ion and amyloid binding agents.
• Authors of publication: Telpoukhovskaia, Maria A.; Rodríguez-Rodríguez, Cristina; Cawthray, Jacqueline F.; Scott, Lauren E.; Page, Brent D. G.; Alí-Torres, Jorge; Sodupe, Mariona; Bailey, Gwendolyn A.; Patrick, Brian O.; Orvig, Chris
• Journal of publication: Metallomics : integrated biometal science
• Year of publication: 2014
• Journal volume: 6
• Journal issue: 2
• Pages of publication: 249 - 262
• a: 12.1889 ± 0.0005 Å
• b: 8.9564 ± 0.0004 Å
• c: 20.1062 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2194.97 ± 0.17 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No