Information card for entry 4506740

Structure parameters

• Chemical name: (Z)-1-[4'-(4''-fluoro)benzamide-2'-butenyl]thymine
• Formula: C16 H16 F N3 O3
• Calculated formula: C16 H16 F N3 O3
• SMILES: Fc1ccc(C(=O)NC/C=C\CN2C(=O)NC(=O)C(=C2)C)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: 5.921 ± 0.002 Å
• b: 30.199 ± 0.01 Å
• c: 10.162 ± 0.004 Å
• α: 90°
• β: 119.67 ± 0.02°
• γ: 90°
• Cell volume: 1578.8 ± 1 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: 0.1916
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No