Information card for entry 2015856

Structure parameters

• Common name: 1-(2-cyanoethyl)thymine
• Chemical name: 3-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanenitrile
• Formula: C8 H9 N3 O2
• Calculated formula: C8 H9 N3 O2
• SMILES: N1(C(=O)NC(=O)C(=C1)C)CCC#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: 11.2597 ± 0.0004 Å
• b: 4.4118 ± 0.0002 Å
• c: 17.6256 ± 0.0006 Å
• α: 90°
• β: 98.253 ± 0.003°
• γ: 90°
• Cell volume: 866.49 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0589
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes