Information card for entry 4506733

Structure parameters

• Chemical name: (Z)-1-(4'-benzamide-2'-butenyl)cytosine
• Formula: C15 H16 N4 O2
• Calculated formula: C15 H16 N4 O2
• SMILES: n1(c(=O)nc(N)cc1)C/C=C\CNC(=O)c1ccccc1
• 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: 8.7354 ± 0.0006 Å
• b: 9.8973 ± 0.0006 Å
• c: 32.784 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2834.4 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.1132
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0688
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No