Information card for entry 7102977

Structure parameters

• Chemical name: 1-(5,5-Diaalyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin- 2-yl)-3-phenylurea
• Formula: C17 H18 N4 O3
• Calculated formula: C17 H18 N4 O3
• SMILES: O=C(Nc1ccccc1)NC1=NC(=O)C(C(=O)N1)(CC=C)CC=C
• Title of publication: Dimerization of aromatic ureido pyrimidinedione derivatives: observation of an unexpected tautomer in the solid state.
• Authors of publication: Cui, Lu; Gadde, Suresh; Shukla, Atindra D; Sun, Hao; Mague, Joel T; Kaifer, Angel E
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 12
• Pages of publication: 1446 - 1448
• a: 9.8599 ± 0.0005 Å
• b: 16.4465 ± 0.0008 Å
• c: 10.6945 ± 0.0005 Å
• α: 90°
• β: 108.003 ± 0.001°
• γ: 90°
• Cell volume: 1649.32 ± 0.14 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 2 K
• Number of distinct elements: 4
• 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: 0.0546
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No