Information card for entry 2214318

Structure parameters

• Chemical name: 4,6-Dimethoxy-2-(methylsulfanyl)-5-phenylpyrimidine
• Formula: C13 H14 N2 O2 S
• Calculated formula: C13 H14 N2 O2 S
• SMILES: CSc1nc(c(c(n1)OC)c1ccccc1)OC
• Title of publication: 4,6-Dimethoxy-2-(methylsulfanyl)-5-phenylpyrimidine
• Authors of publication: Tong-Hui Huang; Na Zhao; Li-Fang Chen; Hong-Gang Cheng; Fei-Hua Luo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3274 - o3274
• a: 8.4346 ± 0.0005 Å
• b: 35.193 ± 0.002 Å
• c: 9.4327 ± 0.0006 Å
• α: 90°
• β: 109.356 ± 0.001°
• γ: 90°
• Cell volume: 2641.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0954
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1765
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes