Information card for entry 1543600

Structure parameters

• Chemical name: 24
• Formula: C23 H27 I N4 O5 S2
• Calculated formula: C23 H27 I N4 O5 S2
• SMILES: Ic1c2nc(sc2ccc1NC(=O)Nc1sc(cc1C(=O)OCC)CC)N(C)C(=O)OC(C)(C)C
• Title of publication: Non-covalent S⋯O interactions control conformation in a scaffold that disrupts islet amyloid polypeptide fibrillation
• Authors of publication: Peacock, Hayden; Luo, Jinghui; Yamashita, Tohru; Luccarelli, James; Thompson, Sam; Hamilton, Andrew D.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 6435
• a: 9.6686 ± 0.0001 Å
• b: 35.1961 ± 0.0004 Å
• c: 15.4447 ± 0.0002 Å
• α: 90°
• β: 100.103 ± 0.0012°
• γ: 90°
• Cell volume: 5174.29 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.066
• Weighted residual factors for all reflections included in the refinement: 0.0763
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9203
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No