Information card for entry 1514865

Structure parameters

• Formula: C13 H15 N O3
• Calculated formula: C13 H15 N O3
• SMILES: Cc1c(c(=O)ccn1c1ccccc1)O.CO
• 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: 7.5969 ± 0.0011 Å
• b: 9.6007 ± 0.0014 Å
• c: 9.9994 ± 0.0015 Å
• α: 100.928 ± 0.004°
• β: 111.838 ± 0.003°
• γ: 107.261 ± 0.003°
• Cell volume: 608.35 ± 0.16 ų
• Cell temperature: 90 ± 0.1 K
• Ambient diffraction temperature: 90 ± 0.1 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: 0.0749
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1473
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No