Information card for entry 2240270

Structure parameters

• Chemical name: 5,5-Bis(4-methylbenzyl)pyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione monohydrate
• Formula: C20 H22 N2 O4
• Calculated formula: C20 H22 N2 O4
• SMILES: c1c(C)ccc(c1)CC1(C(=O)NC(=O)NC1=O)Cc1ccc(cc1)C.O
• Title of publication: Crystal structure of 5,5-bis(4-methylbenzyl)pyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trione monohydrate
• Authors of publication: Ravi Kiran, Bhaskarachar; Suchetan, Parameshwar Adimule; Amar, Hosamani; Vijayakumar, Giriyapura R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: 19 - 21
• a: 13.092 ± 0.0017 Å
• b: 19.198 ± 0.003 Å
• c: 15.827 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3978 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 0.98
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes