Information card for entry 1516883

Structure parameters

• Formula: C14 H13 I O2
• Calculated formula: C14 H13 I O2
• SMILES: c1(ccc(cc1)COc1ccc(cc1)OC)I
• Title of publication: Radioiodinated Benzyloxybenzene Derivatives: A Class of Flexible Ligands Target to β-Amyloid Plaques in Alzheimer's Brains.
• Authors of publication: Yang, Yanping; Cui, Mengchao; Zhang, Xiaoyang; Dai, Jiapei; Zhang, Zhiyong; Lin, Chunping; Guo, Yuzhi; Liu, Boli
• Journal of publication: Journal of medicinal chemistry
• Year of publication: 2014
• Journal volume: 57
• Journal issue: 14
• Pages of publication: 6030 - 6042
• a: 6.1079 ± 0.0012 Å
• b: 7.2239 ± 0.0014 Å
• c: 28.327 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1249.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No