Information card for entry 1515457

Structure parameters

• Formula: C13 H16 N2 O3
• Calculated formula: C13 H16 N2 O3
• SMILES: c1(ccc(cc1)n1ccc(=O)c(c1C)O)NC.O
• Title of publication: N-Aryl-substituted 3-(β-D-glucopyranosyloxy)-2-methyl-4(1H)-pyridinones as agents for Alzheimer's therapy
• Authors of publication: Scott, Lauren E.; Telpoukhovskaia, Maria; Rodríguez-Rodríguez, Cristina; Merkel, Michael; Bowen, Meryn L.; Page, Brent D. G.; Green, David E.; Storr, Tim; Thomas, Fancy; Allen, David D.; Lockman, Paul R.; Patrick, Brian O.; Adam, Michael J.; Orvig, Chris
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 642
• a: 8.2835 ± 0.0004 Å
• b: 13.979 ± 0.0007 Å
• c: 10.5581 ± 0.0005 Å
• α: 90°
• β: 90.255 ± 0.002°
• γ: 90°
• Cell volume: 1222.56 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No