Information card for entry 2226626

Structure parameters

• Chemical name: 1,3-Bis(4-methoxybenzyl)-6-methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Formula: C21 H22 N2 O4
• Calculated formula: C21 H22 N2 O4
• SMILES: O=C1N(C(=O)C=C(N1Cc1ccc(OC)cc1)C)Cc1ccc(OC)cc1
• Title of publication: 1,3-Bis(4-methoxybenzyl)-6-methylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Authors of publication: Li, Gong-Chun; Zhang, Li-Ke; Ju, Zhi-Yu; Yang, Feng-Ling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 7
• Pages of publication: o1858
• a: 8.4133 ± 0.0009 Å
• b: 9.929 ± 0.001 Å
• c: 21.407 ± 0.003 Å
• α: 90°
• β: 91.614 ± 0.004°
• γ: 90°
• Cell volume: 1787.5 ± 0.4 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes