Information card for entry 2213718

Structure parameters

• Common name: 4-thioxopyrimidine
• Chemical name: 1-[1-(2-Hydroxyethyl)-6-methyl-2-phenyl-4-thioxo-1,4-dihydropyrimidin-5-yl]- 1-ethanone
• Formula: C15 H16 N2 O2 S
• Calculated formula: C15 H16 N2 O2 S
• SMILES: c1(c2ccccc2)n(c(c(c(=S)n1)C(=O)C)C)CCO
• Title of publication: 1-[1-(2-Hydroxyethyl)-6-methyl-2-phenyl-4-thioxo-1,4-dihydropyrimidin-5-yl]-1-ethanone
• Authors of publication: Sabino, José R.; Lariucci, Carlito; Bastos, Rodrigo M.; Cunha, Silvio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2850 - o2850
• a: 11.3833 ± 0.0014 Å
• b: 10.4303 ± 0.0017 Å
• c: 12.8157 ± 0.0014 Å
• α: 90°
• β: 106.944 ± 0.009°
• γ: 90°
• Cell volume: 1455.6 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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 significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.2122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes