Information card for entry 2221581

Structure parameters

• Chemical name: 3-Isopropyl-2-<i>p</i>-tolyloxy-5,6,7,8-tetrahydro-1- benzothieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Formula: C20 H22 N2 O2 S
• Calculated formula: C20 H22 N2 O2 S
• SMILES: Cc1ccc(cc1)Oc1nc2sc3c(c2c(=O)n1C(C)C)CCCC3
• Title of publication: 3-Isopropyl-2-<i>p</i>-tolyloxy-5,6,7,8-tetrahydro-1-benzothieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Zeng, Xiao-Hua; Deng, Shou-Heng; Qu, Yong-Nian; Wang, Hong-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1142 - o1143
• a: 13.2367 ± 0.0007 Å
• b: 5.7493 ± 0.0003 Å
• c: 13.4306 ± 0.0007 Å
• α: 90°
• β: 115.858 ± 0.004°
• γ: 90°
• Cell volume: 919.76 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes