Information card for entry 2017454

Structure parameters

• Chemical name: 1-(2-deoxy-β-D-<i>erythro</i>-pentofuranosyl)-5-(prop-1-ynyl)-pyrimidin- 2,4(1<i>H</i>,3<i>H</i>)-dione
• Formula: C12 H14 N2 O5
• Calculated formula: C12 H14 N2 O5
• SMILES: N1(C(=O)NC(=O)C(C#CC)=C1)[C@H]1C[C@H](O)[C@H](O1)CO
• Title of publication: 2'-Deoxy-5-propynyluridine: a nucleoside with two conformations in the asymmetric unit
• Authors of publication: Budow, Simone; Eickmeier, Henning; Reuter, Hans; Seela, Frank
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o645 - o648
• a: 5.6201 ± 0.0004 Å
• b: 11.3645 ± 0.0009 Å
• c: 19.0281 ± 0.0016 Å
• α: 90°
• β: 96.659 ± 0.004°
• γ: 90°
• Cell volume: 1207.12 ± 0.16 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes