Information card for entry 4503588

Structure parameters

• Chemical name: (E)-1-[4-(N-Phthalimido)-2-butenyl]uracil
• Formula: C16 H13 N3 O4
• Calculated formula: C16 H13 N3 O4
• SMILES: N1(C(=O)NC(=O)C=C1)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: 10.187 ± 0.0002 Å
• b: 13.4049 ± 0.0003 Å
• c: 10.6494 ± 0.0002 Å
• α: 90°
• β: 92.792 ± 0.002°
• γ: 90°
• Cell volume: 1452.51 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0461
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No