Information card for entry 4101602

Structure parameters

• Chemical name: 2-(benzo[d]thiazol-2-yl)-4-iodophenol
• Formula: C13 H8 I N O S
• Calculated formula: C13 H8 I N O S
• SMILES: Ic1cc(c2sc3c(n2)cccc3)c(O)cc1
• 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: 14.7636 ± 0.0015 Å
• b: 4.7515 ± 0.0005 Å
• c: 18.0167 ± 0.0017 Å
• α: 90°
• β: 106.323 ± 0.002°
• γ: 90°
• Cell volume: 1212.9 ± 0.2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.071
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No