Information card for entry 2211944

Structure parameters

• Chemical name: 2-Ethylamino-3-phenyl-2-benzothieno[3,2-d]pyrimidin-4(3H)-one
• Formula: C18 H15 N3 O S
• Calculated formula: C18 H15 N3 O S
• SMILES: CCNc1nc2c3ccccc3sc2c(=O)n1c1ccccc1
• Title of publication: 2-Ethylamino-3-phenyl-2-benzothieno[3,2-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: MinHui Cao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o77 - o78
• a: 10.2947 ± 0.0011 Å
• b: 12.0592 ± 0.0013 Å
• c: 13.433 ± 0.0014 Å
• α: 90°
• β: 106.599 ± 0.002°
• γ: 90°
• Cell volume: 1598.2 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.083
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1489
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes