Information card for entry 2000418

Structure parameters

• Chemical name: 5'-O-acetyl-4'-cyano-2',3'-didehydro-2',3'-dideoxyuridine
• Formula: C12 H11 N3 O5
• Calculated formula: C12 H11 N3 O5
• SMILES: N#C[C@@]1(COC(=O)C)C=C[C@@H](O1)N1C=CC(NC1=O)=O
• Title of publication: Structure of a 4'-<i>C</i>-branched 2',3'-didehydro-2',3'-dideoxyuridine
• Authors of publication: Yamaguchi, K.; Haraguchi, K.; Tanaka, H.; Itoh, Y.; Miyasaka, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1992
• Journal volume: 48
• Journal issue: 12
• Pages of publication: 2277 - 2278
• a: 14.87 ± 0.001 Å
• b: 5.411 ± 0.001 Å
• c: 8.15 ± 0.001 Å
• α: 90°
• β: 95.71 ± 0.02°
• γ: 90°
• Cell volume: 652.51 ± 0.15 ų
• Cell temperature: 297 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.046
• Goodness-of-fit parameter for significantly intense reflections: 3.04
• Diffraction radiation wavelength: 1.5405 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No