Information card for entry 7102978

Structure parameters

• Chemical name: 1-(5,5-Diallyl-4,6-dioxotetrahydropyrimidin-ylidene)- 3-naphthalen-2-ylurea
• Formula: C21 H20 N4 O3
• Calculated formula: C21 H20 N4 O3
• SMILES: O=C(Nc1c2ccccc2ccc1)/N=C1NC(=O)C(C(=O)N/1)(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: 13.798 ± 0.002 Å
• b: 6.866 ± 0.001 Å
• c: 19.102 ± 0.003 Å
• α: 90°
• β: 92.998 ± 0.002°
• γ: 90°
• Cell volume: 1807.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0908
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1557
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No