Information card for entry 2015857

Structure parameters

• Common name: 1-(3-cyanopropyl)thymine
• Chemical name: 4-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)butanenitrile
• Formula: C9 H11 N3 O2
• Calculated formula: C9 H11 N3 O2
• SMILES: N1(C(=O)NC(=O)C(=C1)C)CCCC#N
• Title of publication: Supramolecular motifs in 1-(2-cyanoethyl)thymine and 1-(3-cyanopropyl)thymine
• Authors of publication: Borowiak, Teresa; Dutkiewicz, Grzegorz; Spychała, Jarosław
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: o201 - o203
• a: 4.8591 ± 0.0008 Å
• b: 9.8205 ± 0.0012 Å
• c: 10.5979 ± 0.0011 Å
• α: 75.815 ± 0.01°
• β: 78.364 ± 0.012°
• γ: 80.78 ± 0.011°
• Cell volume: 476.94 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes