Information card for entry 2217149

Structure parameters

• Chemical name: 2-(1H-Imidazol-1-yl)-3-isopropyl-1-benzothieno[3,2-d]pyrimidin-4(3H)-one
• Formula: C16 H14 N4 O S
• Calculated formula: C16 H14 N4 O S
• SMILES: c12ccccc1sc1c2nc(n(c1=O)C(C)C)n1cncc1
• Title of publication: 2-(1<i>H</i>-Imidazol-1-yl)-3-isopropyl-1-benzothieno[3,2-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Sheng-Zhen Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o222 - o222
• a: 15.2759 ± 0.0016 Å
• b: 12.1387 ± 0.0012 Å
• c: 8.0172 ± 0.0008 Å
• α: 90°
• β: 97.439 ± 0.002°
• γ: 90°
• Cell volume: 1474.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0537
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes