Information card for entry 2017403

Structure parameters

• Common name: 5-fluorocytosine dimethyl sulfoxide solvate
• Chemical name: 4-amino-5-fluoropyrimidin-2(1<i>H</i>)-one dimethyl sulfoxide solvate
• Formula: C6 H10 F N3 O2 S
• Calculated formula: C6 H10 F N3 O2 S
• SMILES: [nH]1c(=O)nc(N)c(F)c1.S(=O)(C)C
• Title of publication: New pseudopolymorphs of 5-fluorocytosine
• Authors of publication: Tutughamiarso, Maya; Bolte, Michael; Egert, Ernst
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o574 - o578
• a: 12.4467 ± 0.0012 Å
• b: 9.1849 ± 0.0008 Å
• c: 8.5635 ± 0.0008 Å
• α: 90°
• β: 107.065 ± 0.008°
• γ: 90°
• Cell volume: 935.89 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0546
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes