Information card for entry 2216306

Structure parameters

• Chemical name: 6-Ethyl-2-(piperidin-1-yl)-3-p-tolylthieno[2,3-d]pyrimidin-4(3H)-one
• Formula: C20 H23 N3 O S
• Calculated formula: C20 H23 N3 O S
• SMILES: C1CCCCN1c1nc2c(c(=O)n1c1ccc(cc1)C)cc(CC)s2
• Title of publication: 6-Ethyl-2-(piperidin-1-yl)-3-<i>p</i>-tolylthieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Hai Xie; Xin-min Peng; Yang-gen Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4700 - o4700
• a: 6.5376 ± 0.0004 Å
• b: 18.6415 ± 0.0012 Å
• c: 15.5507 ± 0.001 Å
• α: 90°
• β: 94.967 ± 0.001°
• γ: 90°
• Cell volume: 1888.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0945
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1556
• Weighted residual factors for all reflections included in the refinement: 0.1681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes