Information card for entry 2211472

Structure parameters

• Chemical name: 2-(tert-Butylamino)-3-phenyl-3H-benzo[4,5]thieno[3,2-e]pyrimidin-4-one
• Formula: C20 H19 N3 O S
• Calculated formula: C20 H19 N3 O S
• SMILES: c12ccccc1c1c(c(=O)n(c(n1)NC(C)(C)C)c1ccccc1)s2
• Title of publication: 2-(<i>tert</i>-Butylamino)-3-phenylbenzo[4,5]thieno[3,2-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Sheng-Zhen Xu; Yang-Gen Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5647 - o5648
• a: 9.7106 ± 0.0015 Å
• b: 10.1139 ± 0.0015 Å
• c: 10.5568 ± 0.0016 Å
• α: 104.928 ± 0.003°
• β: 115.988 ± 0.002°
• γ: 91.557 ± 0.003°
• Cell volume: 888.7 ± 0.2 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0766
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1256
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes