Information card for entry 2230825

Structure parameters

• Chemical name: 1,3-Bis(4-<i>tert</i>-butylbenzyl)pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Formula: C26 H32 N2 O2
• Calculated formula: C26 H32 N2 O2
• SMILES: O=C1C=CN(C(=O)N1Cc1ccc(cc1)C(C)(C)C)Cc1ccc(cc1)C(C)(C)C
• Title of publication: 1,3-Bis(4-<i>tert</i>-butylbenzyl)pyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione
• Authors of publication: Li, Gong-Chun; Wang, Hong-Sheng; Zhu, Feng-Xiang; Niu, Yu-Jiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1608
• a: 7.5742 ± 0.0018 Å
• b: 12.191 ± 0.003 Å
• c: 13.08 ± 0.003 Å
• α: 88.643 ± 0.004°
• β: 84.809 ± 0.004°
• γ: 78.381 ± 0.004°
• Cell volume: 1178.1 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0923
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes