Information card for entry 2208197

Structure parameters

• Chemical name: 2-(4-Chlorophenoxy)-3-isopropyl-5,6,7,8-tetrahydro-2- benzothieno[2,3-d]pyrimidin-4(3H)-one
• Formula: C19 H19 Cl N2 O2 S
• Calculated formula: C19 H19 Cl N2 O2 S
• SMILES: C1CCCc2c1c1c(nc(n(c1=O)C(C)C)Oc1ccc(cc1)Cl)s2
• Title of publication: 2-(4-Chlorophenoxy)-3-isopropyl-5,6,7,8-tetrahydro-2-benzothieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Zeng, Xiao-Hua; Ding, Ming-Wu; He, Hong-Wu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o731 - o732
• a: 13.2129 ± 0.0012 Å
• b: 5.735 ± 0.0005 Å
• c: 13.212 ± 0.0012 Å
• α: 90°
• β: 115.13°
• γ: 90°
• Cell volume: 906.39 ± 0.14 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1303
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes