Information card for entry 2216023

Structure parameters

• Chemical name: 3-Butyl-2-(piperidin-1-yl)-5,6,7,8-tetrahydrobenzothieno[2,3-d]pyrimidin- 4(3H)-one
• Formula: C19 H27 N3 O S
• Calculated formula: C19 H27 N3 O S
• SMILES: s1c2nc(n(CCCC)c(=O)c2c2c1CCCC2)N1CCCCC1
• Title of publication: 3-Butyl-2-(piperidin-1-yl)-5,6,7,8-tetrahydrobenzothieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Wang, Hong-Mei; Zeng, Xiao-Hua; Zheng, Ai-Hua; Tian, Jia-Hua; He, Ting-Yun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4365 - o4365
• a: 9.8979 ± 0.0008 Å
• b: 10.3679 ± 0.0009 Å
• c: 10.9645 ± 0.0009 Å
• α: 113.537 ± 0.001°
• β: 107.679 ± 0.001°
• γ: 100.167 ± 0.001°
• Cell volume: 923.97 ± 0.13 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: 0.0909
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes