Information card for entry 1514864

Structure parameters

• Formula: C16 H14 N2 O2 S
• Calculated formula: C16 H14 N2 O2 S
• SMILES: c1(c(cccc1)c1nc2c(cccc2)s1)OC(=O)N(C)C
• Title of publication: Exploring the multifunctionality of thioflavin- and deferiprone-based molecules as acetylcholinesterase inhibitors for potential application in Alzheimer's disease.
• Authors of publication: Telpoukhovskaia, Maria A.; Patrick, Brian O.; Rodríguez-Rodríguez, Cristina; Orvig, Chris
• Journal of publication: Molecular bioSystems
• Year of publication: 2013
• Journal volume: 9
• Journal issue: 4
• Pages of publication: 792 - 805
• a: 9.7184 ± 0.0004 Å
• b: 13.6885 ± 0.0006 Å
• c: 10.8658 ± 0.0005 Å
• α: 90°
• β: 106.839 ± 0.003°
• γ: 90°
• Cell volume: 1383.5 ± 0.11 ų
• Cell temperature: 90 ± 0.1 K
• Ambient diffraction temperature: 90 ± 0.1 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: 0.0536
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No