Information card for entry 2226817

Structure parameters

• Chemical name: 4,6-Dimethoxy-2-(methylsulfonyl)pyrimidine
• Formula: C7 H10 N2 O4 S
• Calculated formula: C7 H10 N2 O4 S
• SMILES: COc1cc(OC)nc(n1)S(=O)(=O)C
• Title of publication: 4,6-Dimethoxy-2-(methylsulfonyl)pyrimidine
• Authors of publication: Fun, Hoong-Kun; Yeap, Chin Sing; Rai, Sankappa; Isloor, Arun M.; Shetty, Prakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1913
• a: 8.349 ± 0.002 Å
• b: 11.067 ± 0.003 Å
• c: 11.438 ± 0.003 Å
• α: 108.457 ± 0.008°
• β: 92.774 ± 0.008°
• γ: 98.504 ± 0.008°
• Cell volume: 986.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0729
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes