Information card for entry 2221573

Structure parameters

• Chemical name: <i>N</i>-(2-Chlorophenyl)-2-(4,6-dimethylpyrimidin-2-ylsulfanyl)acetamide
• Formula: C14 H14 Cl N3 O S
• Calculated formula: C14 H14 Cl N3 O S
• SMILES: S(CC(=O)Nc1c(Cl)cccc1)c1nc(cc(n1)C)C
• Title of publication: <i>N</i>-(2-Chlorophenyl)-2-(4,6-dimethylpyrimidin-2-ylsulfanyl)acetamide
• Authors of publication: Li, Qiang; Wang, Wei; Wang, Hui; Gao, Yan; Qiu, Hong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o959
• a: 26.494 ± 0.005 Å
• b: 4.6736 ± 0.0009 Å
• c: 11.931 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1477.3 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes