Information card for entry 2217117

Structure parameters

• Chemical name: 3-Butyl-2-propylamino-1-benzothieno[2,3-d]pyrimidin-4(3H)-one
• Formula: C17 H21 N3 O S
• Calculated formula: C17 H21 N3 O S
• SMILES: CCCCn1c(NC(C)C)nc2c(c1=O)sc1c2cccc1
• Title of publication: 3-Butyl-2-propylamino-1-benzothieno[3,2-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Shengzhen Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o42 - o42
• a: 11.4322 ± 0.0006 Å
• b: 14.2791 ± 0.0008 Å
• c: 11.6704 ± 0.0006 Å
• α: 90°
• β: 116.606 ± 0.001°
• γ: 90°
• Cell volume: 1703.36 ± 0.16 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: 0.0791
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes