Information card for entry 2224709

Structure parameters

• Chemical name: <i>N</i>-{4-[4-(4-Fluorophenyl)-1-methyl-2-[(<i>R</i>)-methylsulfinyl]- 1<i>H</i>-imidazol-5-yl]-2-pyridyl}acetamide dihydrate
• Formula: C18 H21 F N4 O4 S
• Calculated formula: C18 H21 F N4 O4 S
• SMILES: c1(nc(n(c1c1ccnc(c1)NC(=O)C)C)S(=O)C)c1ccc(cc1)F.O.O
• Title of publication: <i>N</i>-{4-[4-(4-Fluorophenyl)-1-methyl-2-[(<i>R</i>)-methylsulfinyl]-1<i>H</i>-imidazol-5-yl]-2-pyridyl}acetamide dihydrate
• Authors of publication: Bühler, Stefanie; Schollmeyer, Dieter; Hauser, Dominik; Albrecht, Wolfgang; Laufer, Stefan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o121
• a: 5.8178 ± 0.0002 Å
• b: 14.3233 ± 0.0005 Å
• c: 23.3694 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1947.37 ± 0.12 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0963
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 0.838
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes