Information card for entry 2234283

Structure parameters

• Chemical name: 6-(3,5-Dimethylbenzyl)-5-ethyl-1-[(2-phenylethoxy)methyl]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)dione
• Formula: C24 H28 N2 O3
• Calculated formula: C24 H28 N2 O3
• SMILES: N1(C(=C(C(=O)NC1=O)CC)Cc1cc(cc(c1)C)C)COCCc1ccccc1
• Title of publication: 6-(3,5-Dimethylbenzyl)-5-ethyl-1-[(2-phenylethoxy)methyl]pyrimidine-2,4(1<i>H</i>,3<i>H</i>)dione
• Authors of publication: El-Brollosy, Nasser R.; Attia, Mohamed I.; Ghabbour, Hazem A.; Chantrapromma, Suchada; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1031 - o1032
• a: 8.3431 ± 0.00001 Å
• b: 8.4776 ± 0.00001 Å
• c: 15.9821 ± 0.0002 Å
• α: 91.566 ± 0.0001°
• β: 91.782 ± 0.0001°
• γ: 109.835 ± 0.0001°
• Cell volume: 1061.96 ± 0.013 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0468
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1206
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes