Information card for entry 1513739

Structure parameters

• Formula: C13 H11 N3 O2 S
• Calculated formula: C13 H11 N3 O2 S
• SMILES: Cc1c(c(=O)ccn1c1ccc2c(c1)sc(n2)N)O
• 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: 7.5968 ± 0.0002 Å
• b: 8.3252 ± 0.0002 Å
• c: 11.0399 ± 0.0003 Å
• α: 97.196 ± 0.002°
• β: 108.876 ± 0.002°
• γ: 110.229 ± 0.002°
• Cell volume: 597.4 ± 0.03 ų
• Cell temperature: 90 ± 0.1 K
• Ambient diffraction temperature: 90 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0675
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No