Information card for entry 1514862

Structure parameters

• Formula: C15 H16 N2 O3
• Calculated formula: C15 H16 N2 O3
• SMILES: Cc1c(c(=O)ccn1c1ccccc1)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: 7.9251 ± 0.0004 Å
• b: 8.3409 ± 0.0004 Å
• c: 11.1686 ± 0.0006 Å
• α: 97.746 ± 0.003°
• β: 110.719 ± 0.003°
• γ: 95.6 ± 0.003°
• Cell volume: 675.77 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0552
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No