Information card for entry 4506736

Structure parameters

• Chemical name: (Z)-1-[4'-(4''-fluoro)benzamide-2'-butenyl]-5-fluorocytosine hemihydrate
• Formula: C15 H15 F2 N4 O2.5
• Calculated formula: C15 H15 F2 N4 O2.5
• SMILES: Fc1c(nc(=O)n(c1)C/C=C\CNC(=O)c1ccc(F)cc1)N.O
• Title of publication: Weak C‒H···π and C‒H···F Interactions Form Higher-Order Supramolecular Structures in Cytosine and Uracil (Z)-4′-Benzamido-2′-butenyl Derivatives
• Authors of publication: Cetina, Mario; Benci, Krešimir; Wittine, Karlo; Mintas, Mladen
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 5262
• a: 14.4861 ± 0.0005 Å
• b: 19.8854 ± 0.0007 Å
• c: 21.2864 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6131.8 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1115
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No