Information card for entry 2228925

Structure parameters

• Common name: 3'-O-Acetyl-2'-deoxyuridine
• Chemical name: (2<i>R</i>,3<i>S</i>,5<i>R</i>)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)- 2-(hydroxymethyl)tetrahydrofuran-3-yl acetate
• Formula: C11 H14 N2 O6
• Calculated formula: C11 H14 N2 O6
• SMILES: O=C1N(C=CC(=O)N1)[C@@H]1O[C@@H]([C@@H](OC(=O)C)C1)CO
• Title of publication: 3'-<i>O</i>-Acetyl-2'-deoxyuridine
• Authors of publication: Doboszewski, Bogdan; Nazarenko, Alexander Y.; Nemykin, Victor N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o3 - o4
• a: 22.8919 ± 0.0004 Å
• b: 6.8676 ± 0.0001 Å
• c: 17.2789 ± 0.0012 Å
• α: 90°
• β: 111.307 ± 0.008°
• γ: 90°
• Cell volume: 2530.8 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes