Information card for entry 2224312

Structure parameters

• Chemical name: <i>N</i>-{4-[4-(4-Fluorophenyl)-1-(2-methoxyethyl)-2-methylsulfanyl- 1<i>H</i>-imidazol-5-yl]-2-pyridyl}-2-methyl-3-phenylpropionamide
• Formula: C28 H29 F N4 O2 S
• Calculated formula: C28 H29 F N4 O2 S
• SMILES: c1c(ccnc1NC(=O)C(C)Cc1ccccc1)c1n(c(nc1c1ccc(cc1)F)SC)CCOC
• Title of publication: <i>N</i>-{4-[4-(4-Fluorophenyl)-1-(2-methoxyethyl)-2-methylsulfanyl-1<i>H</i>-imidazol-5-yl]-2-pyridyl}-2-methyl-3-phenylpropionamide
• Authors of publication: Ziegler, Katharina; Schollmeyer, Dieter; Laufer, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3128
• a: 10.6254 ± 0.0005 Å
• b: 28.542 ± 0.001 Å
• c: 9.838 ± 0.0004 Å
• α: 90°
• β: 117.953 ± 0.001°
• γ: 90°
• Cell volume: 2635.49 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes