Information card for entry 2222633

Structure parameters

• Chemical name: 4,6-Dimethoxy-2-(methylsulfanyl)pyrimidine
• Formula: C7 H10 N2 O2 S
• Calculated formula: C7 H10 N2 O2 S
• SMILES: S(c1nc(OC)cc(OC)n1)C
• Title of publication: 4,6-Dimethoxy-2-(methylsulfanyl)pyrimidine
• Authors of publication: Balasubramani, Kasthuri; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1895
• a: 3.9537 ± 0.0002 Å
• b: 7.1822 ± 0.0004 Å
• c: 30.5723 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 868.14 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.279
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes