Information card for entry 7052009

Structure parameters

• Chemical name: 5-Ethyluracil
• Formula: C6 H8 N2 O2
• Calculated formula: C6 H8 N2 O2
• SMILES: O=C1NC=C(C(=O)N1)CC
• Title of publication: The observed and energetically feasible crystal structures of 5-substituted uracils
• Authors of publication: Barnett, Sarah A.; Hulme, Ashley T.; Issa, Nizar; Lewis, Thomas C.; Price, Louise S.; Tocher, Derek A.; Price, Sarah L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 1761
• a: 3.9193 ± 0.0018 Å
• b: 5.754 ± 0.003 Å
• c: 14.366 ± 0.007 Å
• α: 100.027 ± 0.007°
• β: 96.109 ± 0.007°
• γ: 92.374 ± 0.008°
• Cell volume: 316.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0915
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1453
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No