Information card for entry 2208242

Structure parameters

• Chemical name: 4-Benzoyl-5-(4-chlorophenyl)-2-(methylsulfanyl)-1H-imidazole
• Formula: C17 H13 Cl N2 O S
• Calculated formula: C17 H13 Cl N2 O S
• SMILES: S(c1[nH]c(c(n1)C(=O)c1ccccc1)c1ccc(Cl)cc1)C
• Title of publication: 4-Benzoyl-5-(4-chlorophenyl)-2-(methylsulfanyl)-1<i>H</i>-imidazole
• Authors of publication: Dmitry V. Albov; Victor B. Rybakov; Eugene V. Babaev; Alexander A. Tsisevich
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 3
• Pages of publication: o963 - o965
• a: 7.2814 ± 0.0015 Å
• b: 23.65 ± 0.003 Å
• c: 9.752 ± 0.005 Å
• α: 90°
• β: 110.46 ± 0.03°
• γ: 90°
• Cell volume: 1573.4 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1195
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0473
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 0.864
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes