Information card for entry 1513742

Structure parameters

• Formula: C15 H16 N2 O3 S
• Calculated formula: C15 H16 N2 O3 S
• SMILES: Cc1c(c(=O)ccn1Cc1nc2ccccc2s1)O.CO
• 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: 12.0704 ± 0.0006 Å
• b: 8.6513 ± 0.0004 Å
• c: 14.245 ± 0.0007 Å
• α: 90°
• β: 107.286 ± 0.001°
• γ: 90°
• Cell volume: 1420.34 ± 0.12 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0443
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No