Information card for entry 2209222

Structure parameters

• Chemical name: 2-Ethoxy-3-phenyl-1-benzothieno[3,2-d]pyrimidin-4(3H)-one
• Formula: C18 H14 N2 O2 S
• Calculated formula: C18 H14 N2 O2 S
• SMILES: c12ccccc1sc1c2nc(n(c1=O)c1ccccc1)OCC
• Title of publication: 2-Ethoxy-3-phenyl-1-benzothieno[3,2-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Sheng-Zhen Xu; Yang-Gen Hu; Xiang Wang; Ming-Wu Ding
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: o2229 - o2230
• a: 22.4877 ± 0.0018 Å
• b: 11.2298 ± 0.0009 Å
• c: 14.8969 ± 0.0012 Å
• α: 90°
• β: 126.298 ± 0.001°
• γ: 90°
• Cell volume: 3031.9 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes