Information card for entry 2208152

Structure parameters

• Chemical name: 3-Isopropyl-2-phenoxy-5,6,7,8-tetrahydro-1- benzothieno[2,3-d]pyrimidin-4(3H)-one
• Formula: C19 H20 N2 O2 S
• Calculated formula: C19 H20 N2 O2 S
• SMILES: CC(n1c(Oc2ccccc2)nc2c(c1=O)c1CCCCc1s2)C
• Title of publication: 3-Isopropyl-2-phenoxy-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; 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: o532 - o533
• a: 12.4411 ± 0.0015 Å
• b: 5.803 ± 0.0007 Å
• c: 13.287 ± 0.0016 Å
• α: 90°
• β: 113.994 ± 0.002°
• γ: 90°
• Cell volume: 876.37 ± 0.18 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0799
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.153
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes