Information card for entry 7102979

Structure parameters

• Chemical name: 1-(5,5-Diallyl-4,6-dioxo-1,4,5,6-tetrahydropyrimidin- 2-yl)-3-(2-naphthyl)urea
• Formula: C21 H20 N4 O3
• Calculated formula: C21 H20 N4 O3
• SMILES: O=C(Nc1ccc2ccccc2c1)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: 12.318 ± 0.001 Å
• b: 15.813 ± 0.002 Å
• c: 10.762 ± 0.001 Å
• α: 90°
• β: 112.778 ± 0.001°
• γ: 90°
• Cell volume: 1932.8 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0656
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No