Information card for entry 4101603

Structure parameters

• Chemical name: 2-(benzo[d]oxazol-2-yl)-4-iodophenol
• Formula: C13 H8 I N O2
• Calculated formula: C13 H8 I N O2
• SMILES: Ic1ccc(O)c(c2oc3ccccc3n2)c1
• Title of publication: Design, Selection, and Characterization of Thioflavin-Based Intercalation Compounds with Metal Chelating Properties for Application in Alzheimer's Disease
• Authors of publication: Rodriguez-Rodriguez, Cristina; Sanchez de Groot, Natalia; Rimola, Albert; Alvarez-Larena, Angel; Lloveras, Vega; Vidal-Gancedo, Jose; Ventura, Salvador; Vendrell, Josep; Sodupe, Mariona; Gonzalez-Duarte, Pilar
• Journal of publication: JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
• Year of publication: 2009
• Journal volume: 131
• Journal issue: 4
• Pages of publication: 1436 - 1451
• a: 5.8887 ± 0.0004 Å
• b: 14.6161 ± 0.0011 Å
• c: 27.273 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2347.4 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 2 21 21
• Hall space group symbol: P 2bc 2
• Residual factor for all reflections: 0.0977
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No