Information card for entry 4023665

Structure parameters

• Formula: C10 H9 I N2 S
• Calculated formula: C10 H9 I N2 S
• SMILES: n1(c(nc(c1)I)Sc1ccccc1)C
• Title of publication: Divergent and Regioselective Synthesis of 1,2,4- and 1,2,5-Trisubstituted Imidazoles
• Authors of publication: Prosper Nshimyumukiz; Olivier Fasbender; Bernard Tinant; Jacqueline Marchand-Brynaert; Francis Darro; Raphaël Robiette
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6816 - 6823
• a: 13.059 ± 0.004 Å
• b: 11.001 ± 0.003 Å
• c: 15.34 ± 0.004 Å
• α: 90°
• β: 97.15 ± 0.02°
• γ: 90°
• Cell volume: 2186.6 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No