Information card for entry 4503591

Structure parameters

• Chemical name: (Z)-1-[4-(N-Phthalimido)-2-butenyl]-5-fluorouracil
• Formula: C16 H12 F N3 O4
• Calculated formula: C16 H12 F N3 O4
• SMILES: FC1C(=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: 9.8863 ± 0.0006 Å
• b: 10.3331 ± 0.0006 Å
• c: 16.5554 ± 0.0009 Å
• α: 77.454 ± 0.005°
• β: 83.765 ± 0.005°
• γ: 61.683 ± 0.006°
• Cell volume: 1453.28 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0916
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 0.922
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No