Information card for entry 2006145

Structure parameters

• Chemical name: 1-(2-deoxy-α-L-erythro-pentopyranosyl) 1-(S),2-(S), 4-triazolidine-3,5-dione
• Formula: C7 H11 N3 O5
• Calculated formula: C7 H11 N3 O5
• SMILES: N1(NC(=O)NC1=O)[C@H]1C[C@H]([C@H](CO1)O)O
• Title of publication: First Example of a Crystalline Urazole Nucleoside with an <small>L</small>-Configured Sugar. (1<i>S</i>,2<i>S</i>)-Urazole α-<small>L</small>-Pyranosyl-2-deoxyriboside
• Authors of publication: Robinson, Paul D.; Kolb, Vera M.; Colloton, Patricia A.; Meyers, Cal Y.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 5
• Pages of publication: IUC9700003
• a: 8.54 ± 0.0011 Å
• b: 5.2249 ± 0.0014 Å
• c: 10.2686 ± 0.0008 Å
• α: 90°
• β: 97.191 ± 0.008°
• γ: 90°
• Cell volume: 454.59 ± 0.14 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0526
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for all reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections: 1.042
• Goodness-of-fit parameter for significantly intense reflections: 1.078
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No