Information card for entry 2216865

Structure parameters

• Chemical name: 3-Benzyl-1-butylimidazo[1,2-<i>a</i>]benzothieno[3,2-<i>d</i>]pyrimidine- 2,5(1<i>H</i>,3H)-dione
• Formula: C23 H21 N3 O2 S
• Calculated formula: C23 H21 N3 O2 S
• SMILES: CCCCN1c2nc3c4ccccc4sc3c(=O)n2C(C1=O)Cc1ccccc1
• Title of publication: 3-Benzyl-1-butylimidazo[1,2-<i>a</i>]benzothieno[3,2-<i>d</i>]pyrimidine-2,5(1<i>H</i>,3<i>H</i>)-dione
• Authors of publication: Min-Hui Cao; Jun Zhu; De-Jiang Ni
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o10 - o10
• a: 13.1732 ± 0.0016 Å
• b: 8.4957 ± 0.0011 Å
• c: 18.584 ± 0.002 Å
• α: 90°
• β: 103.345 ± 0.002°
• γ: 90°
• Cell volume: 2023.7 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes