Information card for entry 2220055

Structure parameters

• Chemical name: 2-(4-Bromo-phenoxy)-3-isopropyl-5,6,7,8-tetrahydro -benzothieno[2,3-d]pyrimidin-4(3H)-one
• Formula: C19 H19 Br N2 O2 S
• Calculated formula: C19 H19 Br N2 O2 S
• SMILES: Brc1ccc(cc1)Oc1nc2c(c3CCCCc3s2)c(=O)n1C(C)C
• Title of publication: 2-(4-Bromophenoxy)-3-isopropyl-5,6,7,8-tetrahydro-1-benzothieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Wang, Hong-Mei; Chen, Li-Li; Hu, Ting; Zeng, Xiao-Hua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2404
• a: 13.3957 ± 0.0007 Å
• b: 5.7366 ± 0.0003 Å
• c: 13.3956 ± 0.0007 Å
• α: 90°
• β: 115.541 ± 0.001°
• γ: 90°
• Cell volume: 928.8 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0955
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes