Information card for entry 2214851

Structure parameters

• Chemical name: 6-(2,6-Dichlorobenzyl)-5-ethyl-2-(4-methoxybenzylsulfanyl)pyrimidin-4(3H)-one
• Formula: C21 H20 Cl2 N2 O2 S
• Calculated formula: C21 H20 Cl2 N2 O2 S
• SMILES: Clc1c(Cc2nc([nH]c(=O)c2CC)SCc2ccc(OC)cc2)c(Cl)ccc1
• Title of publication: 6-(2,6-Dichlorobenzyl)-5-ethyl-2-(4-methoxybenzylsulfanyl)pyrimidin-4(3<i>H</i>)-one
• Authors of publication: Yue-Ping Wang; Fen-Er Chen; Min-Qin Chen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3590 - o3590
• a: 10.037 ± 0.003 Å
• b: 17.264 ± 0.005 Å
• c: 13.006 ± 0.004 Å
• α: 90°
• β: 105.901 ± 0.005°
• γ: 90°
• Cell volume: 2167.4 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1363
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.192
• Weighted residual factors for all reflections included in the refinement: 0.2218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.869
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes