Information card for entry 2012958

Structure parameters

• Common name: thiothymine
• Chemical name: 2,3-dihydro-5-methyl-2-thioxopyrimidin-4(1H)-one
• Formula: C5 H6 N2 O S
• Calculated formula: C5 H6 N2 O S
• SMILES: S=C1NC=C(C(=O)N1)C
• Title of publication: 5-Methyl-2-thiouracil
• Authors of publication: Matković-Čalogović, Dubravka; Bešić, Erim; Sanković, Krešimir
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o568 - o569
• a: 4.2626 ± 0.0006 Å
• b: 14.512 ± 0.002 Å
• c: 10.255 ± 0.002 Å
• α: 90°
• β: 92.272 ± 0.011°
• γ: 90°
• Cell volume: 633.86 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.051
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes