Information card for entry 4503590

Structure parameters

• Chemical name: (E)-1-[4-(N-Phthalimido)-2-butenyl]-5-(trifluoromethyl)uracil
• Formula: C17 H12 F3 N3 O4
• Calculated formula: C17 H12 F3 N3 O4
• SMILES: FC(F)(F)C1C(=O)NC(=O)N(C=1)C/C=C/CN1C(=O)c2c(C1=O)cccc2
• Title of publication: The Supramolecular Assemblies ofN-Phthalimide Protected (E)- and (Z)-4-Amino-2-butenyl 5-Substituted Pyrimidine Derivatives: From Dimers to Two-Dimensional and Three-Dimensional Networks
• Authors of publication: Cetina, Mario; Nagl, Ante; Krištafor, Vedran; Benci, Krešimir; Mintas, Mladen
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 2975
• a: 27.2485 ± 0.0006 Å
• b: 6.8993 ± 0.0002 Å
• c: 18.0188 ± 0.0005 Å
• α: 90°
• β: 96.858 ± 0.002°
• γ: 90°
• Cell volume: 3363.22 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No