Information card for entry 2208716

Structure parameters

• Chemical name: 3-n-Butyl-2-methoxy-1-benzothieno[3,2-d]pyrimidin-4(3H)-one
• Formula: C15 H16 N2 O2 S
• Calculated formula: C15 H16 N2 O2 S
• SMILES: CCCCn1c(OC)nc2c(c1=O)sc1c2cccc1
• Title of publication: 3-<i>n</i>-Butyl-2-methoxy-1-benzothieno[3,2-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Min-Hui Cao; Sheng-Zhen Xu; Yang-Gen Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1319 - o1320
• a: 18.1842 ± 0.0017 Å
• b: 11.0507 ± 0.0011 Å
• c: 16.2682 ± 0.0016 Å
• α: 90°
• β: 115.905 ± 0.002°
• γ: 90°
• Cell volume: 2940.6 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.1233
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes