Information card for entry 2220137

Structure parameters

• Chemical name: 3-Phenyl-2-(piperidin-1-yl)-3,5,6,8-tetrahydro-4H- thiopyrano[3',4':2,3]thieno[5,4-d]pyrimidin-4-one
• Formula: C20 H21 N3 O S2
• Calculated formula: C20 H21 N3 O S2
• SMILES: O=c1n(c(nc2sc3c(c12)CCSC3)N1CCCCC1)c1ccccc1
• Title of publication: 3-Phenyl-2-(piperidin-1-yl)-3,5,6,8-tetrahydro-4<i>H</i>-thiopyrano[3',4':2,3]thieno[5,4-<i>d</i>]pyrimidin-4-one
• Authors of publication: Xie, Hai; Meng, Shuang-Ming; Fan, Yue-Qin; Guo, Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2434
• a: 9.851 ± 0.002 Å
• b: 10.755 ± 0.003 Å
• c: 10.864 ± 0.003 Å
• α: 117.573 ± 0.004°
• β: 106.099 ± 0.004°
• γ: 97.322 ± 0.004°
• Cell volume: 935 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0667
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1464
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes