Information card for entry 2212671

Structure parameters

• Chemical name: 2-(2,4-Dichloro-6-methylphenoxy)-3-isopropyl-5,6,7,8- tetrahydrobenzothieno[2,3-d]pyrimidin-4(3H)-one
• Formula: C20 H20 Cl2 N2 O2 S
• Calculated formula: C20 H20 Cl2 N2 O2 S
• SMILES: Clc1cc(C)c(c(c1)Cl)Oc1nc2sc3c(c2c(=O)n1C(C)C)CCCC3
• Title of publication: 2-(2,4-Dichloro-6-methylphenoxy)-3-isopropyl-5,6,7,8-tetrahydrobenzothieno[2,3-<i>d</i>]pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Zheng, Ai-Hua; Long, Ji-Yin; Zeng, Xiao-Hua; Wang, Hong-Mei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o1142 - o1144
• a: 8.3028 ± 0.0008 Å
• b: 18.0664 ± 0.0017 Å
• c: 13.7999 ± 0.0013 Å
• α: 90°
• β: 100.954 ± 0.002°
• γ: 90°
• Cell volume: 2032.3 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1316
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes