Information card for entry 2240319

Structure parameters

• Chemical name: 5-[Bis(methylsulfonyl)methyl]-1,3-dimethyl-5-(methylsulfonyl)pyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione
• Formula: C10 H16 N2 O9 S3
• Calculated formula: C10 H16 N2 O9 S3
• SMILES: S(=O)(=O)(C(S(=O)(=O)C)C1(S(=O)(=O)C)C(=O)N(C(=O)N(C1=O)C)C)C
• Title of publication: Crystal structure of 5-[bis(methylsulfonyl)methyl]-1,3-dimethyl-5-(methylsulfonyl)pyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione
• Authors of publication: Mallah, Eyad; Al-Sheikh, Ahmed; Sweidan, Kamal; Abu Dayyih, Wael; Steimann, Manfred
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: o58 - o59
• a: 7.9415 ± 0.0016 Å
• b: 8.5796 ± 0.0017 Å
• c: 12.756 ± 0.003 Å
• α: 77.08 ± 0.03°
• β: 79.5 ± 0.03°
• γ: 67.83 ± 0.03°
• Cell volume: 779.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0802
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes