Information card for entry 1513738

Structure parameters

• Formula: C14 H12 N2 O3
• Calculated formula: C14 H12 N2 O3
• SMILES: Oc1c(=O)ccn(c1C)Cc1nc2c(o1)cccc2
• 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: 7.1289 ± 0.0009 Å
• b: 7.1436 ± 0.001 Å
• c: 13.037 ± 0.002 Å
• α: 82.538 ± 0.004°
• β: 83.524 ± 0.004°
• γ: 61.968 ± 0.004°
• Cell volume: 580.05 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No