Information card for entry 4506735

Structure parameters

• Chemical name: (Z)-1-(4'-(4''-fluoro)benzamide-2'-butenyl)cytosine
• Formula: C15 H15 F N4 O2
• Calculated formula: C15 H15 F N4 O2
• SMILES: n1(c(=O)nc(N)cc1)C/C=C\CNC(=O)c1ccc(F)cc1
• 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: 16.4507 ± 0.0009 Å
• b: 8.7236 ± 0.0003 Å
• c: 9.9629 ± 0.0004 Å
• α: 90°
• β: 90.171 ± 0.005°
• γ: 90°
• Cell volume: 1429.76 ± 0.11 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• 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: 0.0912
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No