Information card for entry 2236054

Structure parameters

• Chemical name: 3,5,6-Trimethylthieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Formula: C9 H10 N2 O S
• Calculated formula: C9 H10 N2 O S
• SMILES: c12c(c(=O)n(cn1)C)c(c(C)s2)C
• Title of publication: 3,5,6-Trimethylthieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Khatamov, Khamroqul; Saitqulov, Fozil; Ashurov, Jamshid; Shakhidoyatov, Khusnutdin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2740
• a: 8.027 ± 0.003 Å
• b: 10.706 ± 0.005 Å
• c: 10.907 ± 0.003 Å
• α: 90°
• β: 97.333 ± 0.003°
• γ: 90°
• Cell volume: 929.6 ± 0.6 ų
• Cell temperature: 293 ± 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: 0.0685
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes