Information card for entry 2216616

Structure parameters

• Chemical name: 3-Butyl-2-morpholino-5,6,7,8-tetrahydrobenzothieno[2,3-d]pyrimidin-4(3H)-one
• Formula: C18 H25 N3 O2 S
• Calculated formula: C18 H25 N3 O2 S
• SMILES: CCCCn1c(nc2c(c1=O)c1CCCCc1s2)N1CCOCC1
• Title of publication: 3-Butyl-2-morpholino-5,6,7,8-tetrahydrobenzothieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Zeng, Xiao-Hua; Wang, Hong-Mei; 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: 12
• Pages of publication: o4840 - o4840
• a: 27.2898 ± 0.0017 Å
• b: 27.2898 ± 0.0009 Å
• c: 13.3909 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8636.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1278
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1498
• Weighted residual factors for all reflections included in the refinement: 0.1694
• Goodness-of-fit parameter for all reflections included in the refinement: 0.849
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes