Information card for entry 2217851

Structure parameters

• Chemical name: 2-(4,6-dimethylpyrimidin-2-ylsulfanyl)-N-phenylacetamide
• Formula: C14 H15 N3 O S
• Calculated formula: C14 H15 N3 O S
• SMILES: S(c1nc(cc(n1)C)C)CC(=O)Nc1ccccc1
• Title of publication: 2-(4,6-Dimethylpyrimidin-2-ylsulfanyl)-<i>N</i>-phenylacetamide
• Authors of publication: Gao, Li-Xin; Fang, Guang-Jun; Feng, Jin-Guo; Liang, Dong; Wang, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o760
• a: 9.1691 ± 0.0017 Å
• b: 15.485 ± 0.003 Å
• c: 20.798 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2953 ± 1 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes