Information card for entry 4506739

Structure parameters

• Chemical name: (Z)-1-(4'-benzamide-2'-butenyl)thymine
• Formula: C16 H17 N3 O3
• Calculated formula: C16 H17 N3 O3
• SMILES: N1(C(=O)NC(=O)C(=C1)C)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: 11.7837 ± 0.0013 Å
• b: 10.928 ± 0.0008 Å
• c: 23.738 ± 0.002 Å
• α: 90°
• β: 100.754 ± 0.01°
• γ: 90°
• Cell volume: 3003.1 ± 0.5 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: 0.1295
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No